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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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/d5-008c6b94/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/d5-008c6b94/inputs/seq.fa: 1 curr_seq: _AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGAAGUCAUAGUACCCUGUUCGCAGGGGAAGGACGGAACAAGUAUGGCGUUCGCGCCUAAGCUUG 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 65 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: 330 n_atoms_counter: 330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 65.000000 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: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -267.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001535 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -253.295900 where: bonds (distance) C4'-P energy: -63.153 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -366.082440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.082440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.082440 (E_RNA) where: Base-Base interactions energy: -166.284 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.204 local terms energy: -199.593672 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -364.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149001 (E_RNA) where: Base-Base interactions energy: -171.298 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.088 local terms energy: -192.762708 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -398.188822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.188822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188822 (E_RNA) where: Base-Base interactions energy: -225.511 where: short stacking energy: -141.112 Base-Backbone interact. energy: -0.455 local terms energy: -172.222781 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -29.334 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -357.597565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.597565 (E_RNA) where: Base-Base interactions energy: -198.211 where: short stacking energy: -130.434 Base-Backbone interact. energy: 0.282 local terms energy: -159.668506 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -22.052 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -290.891508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.891508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.891508 (E_RNA) where: Base-Base interactions energy: -106.837 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.602 local terms energy: -183.452795 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -279.503723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.503723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503723 (E_RNA) where: Base-Base interactions energy: -124.267 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.471 local terms energy: -154.765671 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -270.867943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.867943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.867943 (E_RNA) where: Base-Base interactions energy: -106.772 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.005 local terms energy: -164.090138 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -27.485 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -266.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287312 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -252.581676 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -266.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287312 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -252.581676 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -266.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.287312 (E_RNA) where: Base-Base interactions energy: -13.706 where: short stacking energy: -13.706 Base-Backbone interact. energy: -0.000 local terms energy: -252.581676 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -416.289662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.289662 (E_RNA) where: Base-Base interactions energy: -232.615 where: short stacking energy: -153.659 Base-Backbone interact. energy: 0.602 local terms energy: -184.276173 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -32.641 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -474.235790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.235790 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.630 local terms energy: -204.124278 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -341.429734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.429734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429734 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.563 local terms energy: -173.826773 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -392.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298476 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -119.694 Base-Backbone interact. energy: 0.643 local terms energy: -153.463678 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -298.276114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.276114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.276114 (E_RNA) where: Base-Base interactions energy: -148.782 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.909 local terms energy: -148.585400 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -325.098191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.098191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.098191 (E_RNA) where: Base-Base interactions energy: -170.238 where: short stacking energy: -81.295 Base-Backbone interact. energy: -0.982 local terms energy: -153.878796 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -276.958841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.958841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.958841 (E_RNA) where: Base-Base interactions energy: -147.849 where: short stacking energy: -92.514 Base-Backbone interact. energy: -1.507 local terms energy: -127.603297 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -14.854 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -220.395864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395864 (E_RNA) where: Base-Base interactions energy: -86.731 where: short stacking energy: -66.856 Base-Backbone interact. energy: 1.288 local terms energy: -134.952854 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -242.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.804600 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -65.558 Base-Backbone interact. energy: -2.304 local terms energy: -119.090118 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -211.008298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.008298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.008298 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -61.424 Base-Backbone interact. energy: 3.968 local terms energy: -138.794061 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -546.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656707 (E_RNA) where: Base-Base interactions energy: -329.915 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.039 local terms energy: -216.703053 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -501.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918683 (E_RNA) where: Base-Base interactions energy: -287.824 where: short stacking energy: -188.467 Base-Backbone interact. energy: -0.959 local terms energy: -213.136039 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -52.165 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -455.055114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.055114 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.575 local terms energy: -192.863033 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -32.692 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -371.909511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.909511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.909511 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.405 local terms energy: -173.519645 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -23.570 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -405.344755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344755 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -122.937 Base-Backbone interact. energy: -1.320 local terms energy: -157.151871 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -321.382938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382938 (E_RNA) where: Base-Base interactions energy: -165.111 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.816 local terms energy: -155.456334 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -288.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.877002 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.157 local terms energy: -130.014052 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -311.136785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.136785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.136785 (E_RNA) where: Base-Base interactions energy: -178.280 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.571 local terms energy: -132.285384 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -260.333894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.333894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.333894 (E_RNA) where: Base-Base interactions energy: -120.373 where: short stacking energy: -73.760 Base-Backbone interact. energy: 2.339 local terms energy: -142.299868 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -199.270907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.270907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.270907 (E_RNA) where: Base-Base interactions energy: -80.756 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.462 local terms energy: -118.053583 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.321 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -550.330783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330783 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -166.813 Base-Backbone interact. energy: 2.110 local terms energy: -191.484539 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -507.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624937 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.834 local terms energy: -199.248556 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -466.386430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.386430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386430 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -142.257 Base-Backbone interact. energy: -1.591 local terms energy: -179.590469 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -458.595383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.595383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.595383 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -145.476 Base-Backbone interact. energy: -1.488 local terms energy: -173.129208 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -372.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.293617 (E_RNA) where: Base-Base interactions energy: -206.142 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.070 local terms energy: -166.081726 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -298.927672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.927672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.927672 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -116.597 Base-Backbone interact. energy: 3.918 local terms energy: -137.613155 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -15.767 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -330.791901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.791901 (E_RNA) where: Base-Base interactions energy: -189.542 where: short stacking energy: -105.409 Base-Backbone interact. energy: -1.041 local terms energy: -140.209209 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.263 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -291.945037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.945037 (E_RNA) where: Base-Base interactions energy: -160.085 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.868 local terms energy: -130.991895 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -304.907391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.907391 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -75.642 Base-Backbone interact. energy: 0.410 local terms energy: -139.799197 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -5.459 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -226.490420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.490420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.490420 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -72.759 Base-Backbone interact. energy: 0.573 local terms energy: -115.544944 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -0.839 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -592.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359341 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -189.996 Base-Backbone interact. energy: -0.484 local terms energy: -195.785809 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -525.095629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.095629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095629 (E_RNA) where: Base-Base interactions energy: -313.675 where: short stacking energy: -170.094 Base-Backbone interact. energy: -1.597 local terms energy: -209.823436 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -531.445650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445650 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -150.035 Base-Backbone interact. energy: -2.108 local terms energy: -189.030263 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -445.501356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.501356 (E_RNA) where: Base-Base interactions energy: -282.003 where: short stacking energy: -143.282 Base-Backbone interact. energy: 0.074 local terms energy: -163.572978 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -408.375495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.375495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375495 (E_RNA) where: Base-Base interactions energy: -248.296 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.861 local terms energy: -159.218904 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -315.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485557 (E_RNA) where: Base-Base interactions energy: -167.512 where: short stacking energy: -102.571 Base-Backbone interact. energy: 0.456 local terms energy: -148.429912 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -16.372 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -333.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.142325 (E_RNA) where: Base-Base interactions energy: -182.392 where: short stacking energy: -111.250 Base-Backbone interact. energy: -1.380 local terms energy: -149.369837 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -9.702 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -315.158227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.158227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.158227 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -100.713 Base-Backbone interact. energy: 1.366 local terms energy: -140.586631 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -328.117326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117326 (E_RNA) where: Base-Base interactions energy: -180.108 where: short stacking energy: -101.762 Base-Backbone interact. energy: -1.444 local terms energy: -146.565790 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -187.457749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.457749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.457749 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -61.102 Base-Backbone interact. energy: 2.521 local terms energy: -124.158897 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -603.815950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815950 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -195.956 Base-Backbone interact. energy: -0.420 local terms energy: -208.206523 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -560.066056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066056 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -171.394 Base-Backbone interact. energy: -1.763 local terms energy: -181.333858 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -39.422 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -508.259237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.259237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259237 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.906 local terms energy: -190.592193 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -36.127 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: 7 Temperature: 1.050000 Total energy: -488.253701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.253701 (E_RNA) where: Base-Base interactions energy: -317.342 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.001 local terms energy: -170.910949 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -396.747107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.747107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.747107 (E_RNA) where: Base-Base interactions energy: -218.242 where: short stacking energy: -130.731 Base-Backbone interact. energy: -1.683 local terms energy: -176.821947 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -32.908 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: 7 Temperature: 1.150000 Total energy: -293.659720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.659720 (E_RNA) where: Base-Base interactions energy: -158.329 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.462 local terms energy: -134.869443 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -390.203437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.203437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.203437 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -113.242 Base-Backbone interact. energy: 0.375 local terms energy: -138.945610 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -330.016556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016556 (E_RNA) where: Base-Base interactions energy: -172.246 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.469 local terms energy: -157.301498 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.684 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -287.936486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.936486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.936486 (E_RNA) where: Base-Base interactions energy: -146.610 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.203 local terms energy: -140.122939 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -197.996980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.996980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996980 (E_RNA) where: Base-Base interactions energy: -83.878 where: short stacking energy: -77.712 Base-Backbone interact. energy: 2.078 local terms energy: -116.197078 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -625.448765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.448765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.448765 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -205.115 Base-Backbone interact. energy: 0.404 local terms energy: -202.472463 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -617.806592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.806592 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.690 local terms energy: -209.332850 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -536.298833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.298833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298833 (E_RNA) where: Base-Base interactions energy: -345.288 where: short stacking energy: -180.719 Base-Backbone interact. energy: 0.144 local terms energy: -191.154608 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -498.562253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.562253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562253 (E_RNA) where: Base-Base interactions energy: -327.676 where: short stacking energy: -140.632 Base-Backbone interact. energy: 0.910 local terms energy: -171.796694 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -28.164 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -402.626250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.626250 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.510 local terms energy: -180.864139 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -287.202093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.202093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.202093 (E_RNA) where: Base-Base interactions energy: -141.843 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.479 local terms energy: -144.879719 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -376.443341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.443341 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -118.932 Base-Backbone interact. energy: 4.264 local terms energy: -154.282350 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -316.602075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.602075 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -82.283 Base-Backbone interact. energy: -2.148 local terms energy: -129.102400 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -10.649 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -299.829164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.829164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.829164 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.595 local terms energy: -136.652409 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -223.366434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.366434 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.315 local terms energy: -136.568971 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -645.697401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.697401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.697401 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -220.087 Base-Backbone interact. energy: -2.471 local terms energy: -202.359530 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -585.779956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779956 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -177.084 Base-Backbone interact. energy: -1.263 local terms energy: -195.569929 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -541.504171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504171 (E_RNA) where: Base-Base interactions energy: -342.229 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.983 local terms energy: -198.292554 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.178 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: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -528.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321470 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -166.328 Base-Backbone interact. energy: -1.857 local terms energy: -180.228863 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -426.916509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.916509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916509 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.701 local terms energy: -167.555672 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -446.446783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.446783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.446783 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -131.830 Base-Backbone interact. energy: -2.211 local terms energy: -183.690389 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -282.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.076113 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -103.307 Base-Backbone interact. energy: -1.360 local terms energy: -139.277537 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -323.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.289056 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -96.180 Base-Backbone interact. energy: 1.241 local terms energy: -148.132932 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -308.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.858834 (E_RNA) where: Base-Base interactions energy: -166.797 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.437 local terms energy: -141.624588 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -196.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.125161 (E_RNA) where: Base-Base interactions energy: -78.250 where: short stacking energy: -62.128 Base-Backbone interact. energy: 2.223 local terms energy: -120.098469 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -649.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.180675 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -219.453 Base-Backbone interact. energy: 7.667 local terms energy: -219.129403 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -608.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611958 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -178.706 Base-Backbone interact. energy: -0.960 local terms energy: -193.590043 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -558.582294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582294 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -178.899 Base-Backbone interact. energy: -1.422 local terms energy: -181.374856 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -515.406758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406758 (E_RNA) where: Base-Base interactions energy: -302.184 where: short stacking energy: -182.526 Base-Backbone interact. energy: -0.046 local terms energy: -213.176035 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -455.288784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.288784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.288784 (E_RNA) where: Base-Base interactions energy: -293.793 where: short stacking energy: -157.828 Base-Backbone interact. energy: 1.597 local terms energy: -163.092506 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -411.981560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.981560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.981560 (E_RNA) where: Base-Base interactions energy: -268.676 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.508 local terms energy: -142.797030 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -16.792 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -345.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.418020 (E_RNA) where: Base-Base interactions energy: -186.781 where: short stacking energy: -104.365 Base-Backbone interact. energy: 1.757 local terms energy: -160.394438 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -16.384 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -280.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816733 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -86.701 Base-Backbone interact. energy: -1.344 local terms energy: -131.267176 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -26.120 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -283.953858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953858 (E_RNA) where: Base-Base interactions energy: -166.891 where: short stacking energy: -84.995 Base-Backbone interact. energy: 0.396 local terms energy: -117.458403 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -222.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.714492 (E_RNA) where: Base-Base interactions energy: -85.757 where: short stacking energy: -45.480 Base-Backbone interact. energy: -0.628 local terms energy: -136.328958 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -624.980984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.980984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.980984 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -190.401 Base-Backbone interact. energy: -1.599 local terms energy: -216.907260 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -599.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.096944 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.531 local terms energy: -202.394645 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -570.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121139 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.858 local terms energy: -204.373069 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -41.865 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -494.123627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.123627 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.886 local terms energy: -192.741300 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.847 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -464.720441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.720441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.720441 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.496 local terms energy: -166.633029 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -37.573 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: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -384.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116533 (E_RNA) where: Base-Base interactions energy: -227.582 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.832 local terms energy: -155.702467 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -385.539698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.539698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539698 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.310 local terms energy: -148.787213 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -19.452 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -304.584255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.584255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584255 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -98.849 Base-Backbone interact. energy: -1.183 local terms energy: -139.463751 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -13.784 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -243.386101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.386101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386101 (E_RNA) where: Base-Base interactions energy: -110.567 where: short stacking energy: -69.653 Base-Backbone interact. energy: -1.093 local terms energy: -131.725501 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -276.517760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.517760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.517760 (E_RNA) where: Base-Base interactions energy: -137.809 where: short stacking energy: -82.938 Base-Backbone interact. energy: -0.432 local terms energy: -138.277330 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -3.152 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: 12 Temperature: 0.900000 Total energy: -641.563927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.563927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.563927 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -203.325 Base-Backbone interact. energy: -1.018 local terms energy: -210.857680 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -610.354609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.354609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354609 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.187 local terms energy: -181.103858 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -575.238781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238781 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -166.697 Base-Backbone interact. energy: 2.080 local terms energy: -193.633787 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -496.926186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.926186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.926186 (E_RNA) where: Base-Base interactions energy: -308.585 where: short stacking energy: -172.349 Base-Backbone interact. energy: 0.287 local terms energy: -188.627540 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -475.098119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.098119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098119 (E_RNA) where: Base-Base interactions energy: -314.035 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.430 local terms energy: -160.633845 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.692 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -404.579999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.579999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.579999 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.872 local terms energy: -181.768434 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -388.720015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.720015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.720015 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -113.051 Base-Backbone interact. energy: -1.762 local terms energy: -151.233615 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -244.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.416989 (E_RNA) where: Base-Base interactions energy: -116.492 where: short stacking energy: -83.876 Base-Backbone interact. energy: 0.733 local terms energy: -128.657757 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -310.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.547267 (E_RNA) where: Base-Base interactions energy: -177.084 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.714 local terms energy: -132.749453 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -184.739675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.739675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.739675 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -53.024 Base-Backbone interact. energy: 5.045 local terms energy: -125.022827 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -631.521132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.521132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.521132 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.775 local terms energy: -212.670371 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -53.671 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -602.141238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141238 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -177.440 Base-Backbone interact. energy: -0.921 local terms energy: -197.710257 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -588.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758448 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.132 local terms energy: -217.710473 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -49.472 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -532.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.491388 (E_RNA) where: Base-Base interactions energy: -343.590 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.098 local terms energy: -188.803578 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -46.302 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -445.518375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.518375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518375 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.571 local terms energy: -170.206439 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -415.153502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.153502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.153502 (E_RNA) where: Base-Base interactions energy: -247.363 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.267 local terms energy: -167.523727 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -26.353 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -339.840568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.840568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840568 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -102.995 Base-Backbone interact. energy: -0.712 local terms energy: -154.276754 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -326.022580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.022580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.022580 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -81.134 Base-Backbone interact. energy: 1.479 local terms energy: -129.297640 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -214.450253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.450253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.450253 (E_RNA) where: Base-Base interactions energy: -92.300 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.964 local terms energy: -121.186201 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -8.526 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -198.221142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.221142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.221142 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.950 local terms energy: -116.771582 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -5.606 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -638.941667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.941667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.941667 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -202.036 Base-Backbone interact. energy: -2.033 local terms energy: -222.662072 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -616.993696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.993696 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -195.063 Base-Backbone interact. energy: -1.601 local terms energy: -196.312217 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -606.152255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152255 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -198.960 Base-Backbone interact. energy: -0.099 local terms energy: -205.383068 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -54.640 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -528.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941896 (E_RNA) where: Base-Base interactions energy: -330.902 where: short stacking energy: -171.937 Base-Backbone interact. energy: 0.665 local terms energy: -198.705192 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -500.107346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.107346 (E_RNA) where: Base-Base interactions energy: -339.640 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.338 local terms energy: -160.129228 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -403.364195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.364195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.364195 (E_RNA) where: Base-Base interactions energy: -229.275 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.516 local terms energy: -173.573114 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.252 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -368.392732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392732 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -99.327 Base-Backbone interact. energy: -0.456 local terms energy: -144.053664 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -309.416372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.416372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.416372 (E_RNA) where: Base-Base interactions energy: -174.384 where: short stacking energy: -90.215 Base-Backbone interact. energy: 2.286 local terms energy: -137.318249 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -207.732517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.732517 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -59.590 Base-Backbone interact. energy: 0.131 local terms energy: -138.673807 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -197.235916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.235916 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.151 local terms energy: -124.654995 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: 1.920 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: 15 Temperature: 0.900000 Total energy: -647.108238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.108238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.108238 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -200.560 Base-Backbone interact. energy: -3.137 local terms energy: -215.688414 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -50.495 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -610.774226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.774226 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.619 local terms energy: -214.746781 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -49.236 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: 15 Temperature: 1.000000 Total energy: -644.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331948 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.720 local terms energy: -209.450767 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -532.442827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.442827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442827 (E_RNA) where: Base-Base interactions energy: -334.813 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.433 local terms energy: -197.196908 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -491.351775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351775 (E_RNA) where: Base-Base interactions energy: -308.143 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.437 local terms energy: -182.771309 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -443.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543321 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -136.113 Base-Backbone interact. energy: -1.056 local terms energy: -171.676129 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -29.240 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -401.676999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.676999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.676999 (E_RNA) where: Base-Base interactions energy: -232.718 where: short stacking energy: -118.176 Base-Backbone interact. energy: -2.600 local terms energy: -166.358045 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -360.962530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.962530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.962530 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -96.367 Base-Backbone interact. energy: 0.148 local terms energy: -159.043488 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -210.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.113972 (E_RNA) where: Base-Base interactions energy: -83.065 where: short stacking energy: -67.422 Base-Backbone interact. energy: -1.808 local terms energy: -125.241460 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -202.675983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.675983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.675983 (E_RNA) where: Base-Base interactions energy: -85.522 where: short stacking energy: -84.843 Base-Backbone interact. energy: 0.428 local terms energy: -117.581693 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -649.046572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.046572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046572 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -204.638 Base-Backbone interact. energy: -1.362 local terms energy: -206.813253 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -57.684 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -628.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.960354 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -191.737 Base-Backbone interact. energy: -1.413 local terms energy: -211.858393 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -55.956 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -601.730006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730006 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -176.119 Base-Backbone interact. energy: 1.806 local terms energy: -201.848924 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -546.086599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086599 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -176.708 Base-Backbone interact. energy: -1.872 local terms energy: -197.342580 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -450.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.506971 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.211 local terms energy: -181.947284 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -37.782 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -504.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441509 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -142.873 Base-Backbone interact. energy: 0.786 local terms energy: -175.243727 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -37.072 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -395.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.032796 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -114.902 Base-Backbone interact. energy: 4.749 local terms energy: -168.800343 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -361.539237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.539237 (E_RNA) where: Base-Base interactions energy: -217.664 where: short stacking energy: -93.682 Base-Backbone interact. energy: 0.122 local terms energy: -143.996508 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -28.651 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -207.791090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791090 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.704 local terms energy: -132.975954 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -6.890 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: 16 Temperature: 1.350000 Total energy: -208.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235614 (E_RNA) where: Base-Base interactions energy: -77.079 where: short stacking energy: -50.062 Base-Backbone interact. energy: -1.814 local terms energy: -129.342758 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: 15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -670.701372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.701372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.701372 (E_RNA) where: Base-Base interactions energy: -458.620 where: short stacking energy: -212.437 Base-Backbone interact. energy: -1.431 local terms energy: -210.650176 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -59.911 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -656.567435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.567435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.567435 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -206.605 Base-Backbone interact. energy: -1.076 local terms energy: -221.888796 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -594.032098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032098 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.457 local terms energy: -203.979719 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -561.139497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139497 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.414 local terms energy: -206.793056 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -46.302 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -470.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.023538 (E_RNA) where: Base-Base interactions energy: -281.856 where: short stacking energy: -139.153 Base-Backbone interact. energy: -1.928 local terms energy: -186.239403 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -472.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754095 (E_RNA) where: Base-Base interactions energy: -273.951 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.627 local terms energy: -198.175651 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -35.564 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -355.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.985442 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -100.340 Base-Backbone interact. energy: 1.347 local terms energy: -148.296074 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -376.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522534 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -113.551 Base-Backbone interact. energy: 1.313 local terms energy: -138.525595 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -228.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.243127 (E_RNA) where: Base-Base interactions energy: -98.361 where: short stacking energy: -63.049 Base-Backbone interact. energy: -1.188 local terms energy: -128.693925 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -188.472683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.472683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.472683 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -57.506 Base-Backbone interact. energy: -1.670 local terms energy: -110.312997 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -10.681 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -657.732493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.732493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.732493 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.569 local terms energy: -221.190348 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -52.275 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -633.627413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.627413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.627413 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -184.749 Base-Backbone interact. energy: -1.387 local terms energy: -204.924411 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -580.475592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475592 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -190.620 Base-Backbone interact. energy: 1.766 local terms energy: -188.499068 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -559.089903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089903 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.101 local terms energy: -203.804269 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -467.292495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.292495 (E_RNA) where: Base-Base interactions energy: -295.227 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.652 local terms energy: -171.413714 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.790 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.755966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.755966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.755966 (E_RNA) where: Base-Base interactions energy: -312.841 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.169 local terms energy: -166.746522 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -434.041982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041982 (E_RNA) where: Base-Base interactions energy: -261.201 where: short stacking energy: -134.076 Base-Backbone interact. energy: 0.499 local terms energy: -173.339709 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -328.898384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.898384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.898384 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -91.886 Base-Backbone interact. energy: -0.606 local terms energy: -141.955540 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.104 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -308.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.820391 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -79.448 Base-Backbone interact. energy: -2.257 local terms energy: -121.633511 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: 0.459 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -218.265989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.265989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.265989 (E_RNA) where: Base-Base interactions energy: -102.612 where: short stacking energy: -82.691 Base-Backbone interact. energy: 0.324 local terms energy: -115.977641 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -654.555236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.555236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.555236 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -201.701 Base-Backbone interact. energy: -0.550 local terms energy: -231.519983 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -54.798 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -631.858117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.858117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.858117 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -192.388 Base-Backbone interact. energy: -1.224 local terms energy: -213.825574 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -615.891013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.891013 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.153 local terms energy: -205.378017 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -50.670 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -576.323635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323635 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -178.325 Base-Backbone interact. energy: -1.543 local terms energy: -212.112867 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -504.922742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.922742 (E_RNA) where: Base-Base interactions energy: -315.979 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.985 local terms energy: -187.958277 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -39.026 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -438.028198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.028198 (E_RNA) where: Base-Base interactions energy: -277.536 where: short stacking energy: -112.413 Base-Backbone interact. energy: 0.120 local terms energy: -160.611672 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -462.409881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.409881 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.521 local terms energy: -164.142072 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -27.535 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -314.254543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.254543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.254543 (E_RNA) where: Base-Base interactions energy: -160.623 where: short stacking energy: -83.941 Base-Backbone interact. energy: -1.016 local terms energy: -152.615610 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -17.708 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -364.100829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100829 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -98.590 Base-Backbone interact. energy: 1.125 local terms energy: -121.518000 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -255.219825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.219825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.219825 (E_RNA) where: Base-Base interactions energy: -124.272 where: short stacking energy: -61.096 Base-Backbone interact. energy: -1.031 local terms energy: -129.916750 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -640.100792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.100792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.100792 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.361 local terms energy: -221.605826 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -638.585196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.585196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.585196 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -185.592 Base-Backbone interact. energy: -2.266 local terms energy: -203.483464 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -47.782 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -631.423935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.423935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.423935 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.161 local terms energy: -213.651446 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -50.119 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -576.125378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125378 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -182.789 Base-Backbone interact. energy: -1.066 local terms energy: -209.421636 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -54.698 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -508.965737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965737 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -161.337 Base-Backbone interact. energy: 0.077 local terms energy: -185.550607 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -470.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.898653 (E_RNA) where: Base-Base interactions energy: -312.141 where: short stacking energy: -125.465 Base-Backbone interact. energy: -2.208 local terms energy: -156.548988 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -30.309 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -469.278489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278489 (E_RNA) where: Base-Base interactions energy: -291.143 where: short stacking energy: -147.923 Base-Backbone interact. energy: 2.855 local terms energy: -180.990858 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -36.917 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -317.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938247 (E_RNA) where: Base-Base interactions energy: -165.705 where: short stacking energy: -97.861 Base-Backbone interact. energy: 2.011 local terms energy: -154.244934 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -398.597535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597535 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.099 local terms energy: -156.913876 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -311.465607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465607 (E_RNA) where: Base-Base interactions energy: -164.733 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.327 local terms energy: -146.406131 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -23.174 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -649.299311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.299311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.299311 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -209.138 Base-Backbone interact. energy: -0.545 local terms energy: -212.761672 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -669.586200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.586200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.586200 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -203.045 Base-Backbone interact. energy: -1.623 local terms energy: -216.512609 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -651.487008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.487008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.487008 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -188.505 Base-Backbone interact. energy: 3.060 local terms energy: -206.869329 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -593.539155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539155 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -192.234 Base-Backbone interact. energy: -1.954 local terms energy: -210.395609 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.486753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.486753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486753 (E_RNA) where: Base-Base interactions energy: -333.715 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.557 local terms energy: -168.215454 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -464.597314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.597314 (E_RNA) where: Base-Base interactions energy: -304.555 where: short stacking energy: -140.478 Base-Backbone interact. energy: 0.703 local terms energy: -160.745374 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -450.923062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.923062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.923062 (E_RNA) where: Base-Base interactions energy: -297.070 where: short stacking energy: -115.130 Base-Backbone interact. energy: -1.510 local terms energy: -152.342786 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -417.354525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.354525 (E_RNA) where: Base-Base interactions energy: -269.564 where: short stacking energy: -112.309 Base-Backbone interact. energy: 4.028 local terms energy: -151.818167 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -20.803 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: 21 Temperature: 1.300000 Total energy: -327.028350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028350 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -91.444 Base-Backbone interact. energy: -1.210 local terms energy: -133.548986 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.647 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -303.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.290985 (E_RNA) where: Base-Base interactions energy: -168.340 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.312 local terms energy: -134.638712 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -695.725296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.725296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.725296 (E_RNA) where: Base-Base interactions energy: -475.005 where: short stacking energy: -207.615 Base-Backbone interact. energy: -1.059 local terms energy: -219.662084 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -643.353259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353259 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -193.914 Base-Backbone interact. energy: 1.971 local terms energy: -205.591375 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -53.043 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -636.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.438792 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -194.672 Base-Backbone interact. energy: -1.947 local terms energy: -202.998589 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -49.999 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -583.888003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888003 (E_RNA) where: Base-Base interactions energy: -382.187 where: short stacking energy: -179.953 Base-Backbone interact. energy: -0.532 local terms energy: -201.169747 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -43.075 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -506.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744308 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.772 local terms energy: -189.709501 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -34.837 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -498.112726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112726 (E_RNA) where: Base-Base interactions energy: -302.476 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.576 local terms energy: -195.060337 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -435.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.550067 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -121.454 Base-Backbone interact. energy: -1.800 local terms energy: -136.410005 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.169 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -441.296035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.296035 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.414 local terms energy: -162.599937 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -34.273 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -316.596017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.596017 (E_RNA) where: Base-Base interactions energy: -187.323 where: short stacking energy: -82.290 Base-Backbone interact. energy: -1.446 local terms energy: -127.826893 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -7.286 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -285.324589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.324589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.324589 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -96.525 Base-Backbone interact. energy: 0.294 local terms energy: -122.342656 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -8.525 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -704.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.913446 (E_RNA) where: Base-Base interactions energy: -485.823 where: short stacking energy: -207.416 Base-Backbone interact. energy: -0.684 local terms energy: -218.406382 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -667.993256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.993256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.993256 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -186.937 Base-Backbone interact. energy: 0.058 local terms energy: -215.339303 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -56.053 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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -620.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.811895 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -189.685 Base-Backbone interact. energy: 0.935 local terms energy: -198.644207 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -51.818 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -560.096799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.096799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.096799 (E_RNA) where: Base-Base interactions energy: -352.783 where: short stacking energy: -185.919 Base-Backbone interact. energy: 3.437 local terms energy: -210.750708 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -522.881228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881228 (E_RNA) where: Base-Base interactions energy: -335.850 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.716 local terms energy: -186.315154 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -461.305213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305213 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -136.907 Base-Backbone interact. energy: -1.154 local terms energy: -181.614341 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -450.286174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.286174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.286174 (E_RNA) where: Base-Base interactions energy: -284.723 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.199 local terms energy: -165.364570 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -31.016 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -396.242351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.242351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.242351 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -111.400 Base-Backbone interact. energy: -1.187 local terms energy: -151.580717 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -15.778 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -310.733178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.733178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.733178 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -112.615 Base-Backbone interact. energy: 2.520 local terms energy: -126.148366 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -269.445190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.445190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.445190 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.434 local terms energy: -119.085275 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: 6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -696.658411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.658411 (E_RNA) where: Base-Base interactions energy: -476.258 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.621 local terms energy: -219.779730 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -654.841461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.841461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.841461 (E_RNA) where: Base-Base interactions energy: -450.070 where: short stacking energy: -184.650 Base-Backbone interact. energy: 0.007 local terms energy: -204.778738 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -623.732983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.732983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.732983 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -201.134 Base-Backbone interact. energy: -1.109 local terms energy: -209.676673 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -575.224836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.224836 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -186.217 Base-Backbone interact. energy: 2.134 local terms energy: -207.171710 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -48.150 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -495.107293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107293 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -139.463 Base-Backbone interact. energy: -1.724 local terms energy: -177.033879 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -450.610555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.610555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610555 (E_RNA) where: Base-Base interactions energy: -285.066 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.754 local terms energy: -164.791276 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -437.326386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.326386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.326386 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -131.904 Base-Backbone interact. energy: 0.504 local terms energy: -160.796175 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -405.199874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.199874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.199874 (E_RNA) where: Base-Base interactions energy: -239.676 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.213 local terms energy: -165.310712 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -292.802734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.802734 (E_RNA) where: Base-Base interactions energy: -161.629 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.318 local terms energy: -130.856153 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -315.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.055139 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -103.347 Base-Backbone interact. energy: -1.534 local terms energy: -116.772152 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -703.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.877599 (E_RNA) where: Base-Base interactions energy: -476.992 where: short stacking energy: -211.619 Base-Backbone interact. energy: -2.061 local terms energy: -224.824973 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -58.253 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -614.785934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.785934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785934 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -197.638 Base-Backbone interact. energy: -0.233 local terms energy: -206.520888 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -640.779964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.779964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.779964 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -170.626 Base-Backbone interact. energy: -2.333 local terms energy: -200.832101 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -563.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595854 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -198.020 Base-Backbone interact. energy: -0.791 local terms energy: -197.149034 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -52.958 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -521.314021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314021 (E_RNA) where: Base-Base interactions energy: -323.642 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.643 local terms energy: -197.028998 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.688469 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -156.826 Base-Backbone interact. energy: -1.907 local terms energy: -156.652738 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.226 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -466.618061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.618061 (E_RNA) where: Base-Base interactions energy: -299.641 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.369 local terms energy: -166.608372 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -28.942 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -435.488279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.488279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488279 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -119.005 Base-Backbone interact. energy: 1.344 local terms energy: -172.324849 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -23.779 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -262.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554703 (E_RNA) where: Base-Base interactions energy: -118.251 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.792 local terms energy: -143.511990 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -297.276198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.276198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.276198 (E_RNA) where: Base-Base interactions energy: -179.837 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.464 local terms energy: -116.975106 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -693.784318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.784318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.784318 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -212.067 Base-Backbone interact. energy: -0.085 local terms energy: -217.031855 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -53.033 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: 26 Temperature: 0.950000 Total energy: -629.714064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.714064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714064 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -191.955 Base-Backbone interact. energy: -0.426 local terms energy: -222.207803 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -59.852 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -620.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922727 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -180.922 Base-Backbone interact. energy: -2.148 local terms energy: -206.943359 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -55.560 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -579.141958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141958 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -182.830 Base-Backbone interact. energy: 0.629 local terms energy: -222.707381 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -55.622 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -520.720037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.720037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720037 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.517 local terms energy: -173.678704 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -504.412700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412700 (E_RNA) where: Base-Base interactions energy: -334.261 where: short stacking energy: -137.810 Base-Backbone interact. energy: -1.249 local terms energy: -168.902129 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -34.293 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -439.170452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.170452 (E_RNA) where: Base-Base interactions energy: -292.047 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.384 local terms energy: -146.738951 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -421.227342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227342 (E_RNA) where: Base-Base interactions energy: -251.910 where: short stacking energy: -142.990 Base-Backbone interact. energy: -1.457 local terms energy: -167.859821 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -33.077 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -297.049482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049482 (E_RNA) where: Base-Base interactions energy: -150.699 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.587 local terms energy: -145.763565 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -283.205128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.205128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.205128 (E_RNA) where: Base-Base interactions energy: -150.168 where: short stacking energy: -71.086 Base-Backbone interact. energy: -1.965 local terms energy: -131.071490 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.715 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -687.693069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.693069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.693069 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -204.762 Base-Backbone interact. energy: -0.091 local terms energy: -210.768942 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -650.319800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.319800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.319800 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -190.558 Base-Backbone interact. energy: -0.512 local terms energy: -209.857263 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -618.365931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.365931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.365931 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -192.418 Base-Backbone interact. energy: -0.604 local terms energy: -213.229067 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -556.161777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161777 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -155.840 Base-Backbone interact. energy: -1.411 local terms energy: -190.411737 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -515.145894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145894 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.974 local terms energy: -190.748579 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -502.105147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105147 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -138.749 Base-Backbone interact. energy: -2.011 local terms energy: -181.066386 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -422.775257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.775257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.775257 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -126.951 Base-Backbone interact. energy: -1.318 local terms energy: -153.993415 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -427.049575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.049575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049575 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.196 local terms energy: -167.604028 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -25.410 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -312.403857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.403857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.403857 (E_RNA) where: Base-Base interactions energy: -164.401 where: short stacking energy: -81.567 Base-Backbone interact. energy: 1.304 local terms energy: -149.306513 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -8.589 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: 27 Temperature: 1.350000 Total energy: -301.055501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.055501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.055501 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -77.022 Base-Backbone interact. energy: 4.525 local terms energy: -113.918296 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -1.589 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -680.836526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.836526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.836526 (E_RNA) where: Base-Base interactions energy: -481.224 where: short stacking energy: -198.589 Base-Backbone interact. energy: 0.244 local terms energy: -199.856113 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -49.513 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -645.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.639312 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -192.620 Base-Backbone interact. energy: -0.295 local terms energy: -200.406145 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -51.783 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -588.968747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968747 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -179.214 Base-Backbone interact. energy: 0.474 local terms energy: -203.681314 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -563.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999138 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.347 local terms energy: -211.459380 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -555.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790056 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.902 local terms energy: -207.056794 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -506.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.535149 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -130.921 Base-Backbone interact. energy: -1.094 local terms energy: -172.843161 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.524 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -466.454481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454481 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.376 local terms energy: -158.430906 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -398.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.864012 (E_RNA) where: Base-Base interactions energy: -255.601 where: short stacking energy: -117.624 Base-Backbone interact. energy: 1.133 local terms energy: -144.395636 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -28.768 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -300.627245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.627245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627245 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.893 local terms energy: -142.206679 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -305.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.792766 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.118 local terms energy: -116.189763 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -689.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.509697 (E_RNA) where: Base-Base interactions energy: -484.046 where: short stacking energy: -210.917 Base-Backbone interact. energy: -1.067 local terms energy: -204.397459 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -657.608168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.608168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.608168 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -179.270 Base-Backbone interact. energy: -2.200 local terms energy: -206.480079 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -592.781143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781143 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -194.338 Base-Backbone interact. energy: -0.576 local terms energy: -208.540241 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -591.283027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283027 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -182.877 Base-Backbone interact. energy: -0.249 local terms energy: -205.269617 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.692 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -545.681934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.681934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681934 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.429 local terms energy: -187.935355 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -488.085131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.085131 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.915 local terms energy: -172.133344 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -436.570231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.570231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.570231 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -133.052 Base-Backbone interact. energy: -1.296 local terms energy: -161.682484 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -372.422633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.422633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422633 (E_RNA) where: Base-Base interactions energy: -223.765 where: short stacking energy: -119.697 Base-Backbone interact. energy: -0.802 local terms energy: -147.855602 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -296.583129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.583129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.583129 (E_RNA) where: Base-Base interactions energy: -156.640 where: short stacking energy: -91.285 Base-Backbone interact. energy: -1.442 local terms energy: -138.500488 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -29.166 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -283.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.162119 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -78.787 Base-Backbone interact. energy: -1.526 local terms energy: -135.116552 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: 1.648 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -681.849155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.849155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.849155 (E_RNA) where: Base-Base interactions energy: -456.277 where: short stacking energy: -199.672 Base-Backbone interact. energy: -1.277 local terms energy: -224.295180 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -668.177522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.177522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.177522 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -194.063 Base-Backbone interact. energy: -1.650 local terms energy: -192.794585 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -600.710807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710807 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -176.148 Base-Backbone interact. energy: 2.078 local terms energy: -198.738559 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -598.917673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917673 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -198.485 Base-Backbone interact. energy: -1.361 local terms energy: -204.076676 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -547.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.280138 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.983 local terms energy: -184.314948 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -516.643339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643339 (E_RNA) where: Base-Base interactions energy: -344.917 where: short stacking energy: -163.115 Base-Backbone interact. energy: 3.548 local terms energy: -175.273520 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -451.999528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.999528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.999528 (E_RNA) where: Base-Base interactions energy: -276.747 where: short stacking energy: -134.164 Base-Backbone interact. energy: 0.559 local terms energy: -175.811511 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -365.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476251 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -97.833 Base-Backbone interact. energy: 6.461 local terms energy: -154.261962 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.586 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -317.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.693296 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.907 local terms energy: -136.576776 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -279.879022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.879022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.879022 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -73.478 Base-Backbone interact. energy: 0.021 local terms energy: -134.074949 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -698.638235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.638235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.638235 (E_RNA) where: Base-Base interactions energy: -470.434 where: short stacking energy: -200.919 Base-Backbone interact. energy: -0.648 local terms energy: -227.556388 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -52.256 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -663.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.787871 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -166.709 Base-Backbone interact. energy: -1.835 local terms energy: -193.890849 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -41.228 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -589.717570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717570 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -178.241 Base-Backbone interact. energy: 0.931 local terms energy: -204.682000 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -52.477 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -619.106837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.106837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.106837 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.571 local terms energy: -212.413211 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -62.147 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -553.840955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840955 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -158.300 Base-Backbone interact. energy: 0.368 local terms energy: -190.398063 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -521.401996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401996 (E_RNA) where: Base-Base interactions energy: -334.376 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.095 local terms energy: -186.930551 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -37.280 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -522.287300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287300 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.087 local terms energy: -191.213144 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.660 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -316.092627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.092627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.092627 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -96.900 Base-Backbone interact. energy: -2.164 local terms energy: -134.052422 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -10.751 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -331.586771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.586771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.586771 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.942 local terms energy: -134.577357 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -289.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.627328 (E_RNA) where: Base-Base interactions energy: -160.220 where: short stacking energy: -62.154 Base-Backbone interact. energy: -1.289 local terms energy: -128.118456 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -697.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.108275 (E_RNA) where: Base-Base interactions energy: -477.356 where: short stacking energy: -220.094 Base-Backbone interact. energy: -0.767 local terms energy: -218.984973 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -60.944 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -676.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.138347 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.127 local terms energy: -209.072732 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -620.891297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.891297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.891297 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -215.679 Base-Backbone interact. energy: -0.689 local terms energy: -211.575152 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -59.206 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -580.432273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432273 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -191.954 Base-Backbone interact. energy: -1.240 local terms energy: -203.059845 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -560.945772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945772 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -169.967 Base-Backbone interact. energy: -1.095 local terms energy: -185.858228 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -519.246583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.246583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.246583 (E_RNA) where: Base-Base interactions energy: -346.165 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.166 local terms energy: -172.916200 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -29.955 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: 32 Temperature: 1.200000 Total energy: -514.882058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.882058 (E_RNA) where: Base-Base interactions energy: -323.640 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.509 local terms energy: -190.733438 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -41.514 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -323.350074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.350074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350074 (E_RNA) where: Base-Base interactions energy: -169.907 where: short stacking energy: -99.969 Base-Backbone interact. energy: 0.597 local terms energy: -154.040518 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -15.236 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -345.329467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.329467 (E_RNA) where: Base-Base interactions energy: -187.612 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.936 local terms energy: -156.781643 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -271.239031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.239031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.239031 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -74.214 Base-Backbone interact. energy: 1.475 local terms energy: -132.262947 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -9.195 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -709.759305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.759305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.759305 (E_RNA) where: Base-Base interactions energy: -484.479 where: short stacking energy: -216.371 Base-Backbone interact. energy: -0.782 local terms energy: -224.498600 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -55.753 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -662.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.867256 (E_RNA) where: Base-Base interactions energy: -459.162 where: short stacking energy: -178.969 Base-Backbone interact. energy: -1.872 local terms energy: -201.833277 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -50.285 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -618.562591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.562591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.562591 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -203.127 Base-Backbone interact. energy: -0.826 local terms energy: -221.654637 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -625.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.849490 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -183.261 Base-Backbone interact. energy: -1.720 local terms energy: -204.077108 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -54.859 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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -560.069067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069067 (E_RNA) where: Base-Base interactions energy: -367.121 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.084 local terms energy: -192.864002 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -45.710 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -529.010112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.010112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010112 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -151.540 Base-Backbone interact. energy: 0.605 local terms energy: -183.780003 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -499.540732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.540732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540732 (E_RNA) where: Base-Base interactions energy: -307.296 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.919 local terms energy: -191.325478 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -401.334752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.334752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.334752 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -106.872 Base-Backbone interact. energy: 1.358 local terms energy: -160.583295 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -19.411 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -349.593697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.593697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.593697 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.969 local terms energy: -147.306205 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -279.294349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.294349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.294349 (E_RNA) where: Base-Base interactions energy: -139.987 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.137 local terms energy: -139.169408 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -701.669806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.669806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.669806 (E_RNA) where: Base-Base interactions energy: -474.486 where: short stacking energy: -208.433 Base-Backbone interact. energy: -1.273 local terms energy: -225.911064 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -53.765 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -663.931497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.931497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.931497 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -183.608 Base-Backbone interact. energy: -1.312 local terms energy: -200.551363 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -623.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.156544 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -216.229 Base-Backbone interact. energy: -0.807 local terms energy: -213.769869 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -624.592670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.592670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.592670 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -184.710 Base-Backbone interact. energy: -1.296 local terms energy: -207.592187 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -576.269409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269409 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -161.223 Base-Backbone interact. energy: -1.381 local terms energy: -198.882739 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -38.509 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -547.076948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076948 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.474 local terms energy: -184.309255 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -469.236044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.236044 (E_RNA) where: Base-Base interactions energy: -302.915 where: short stacking energy: -150.973 Base-Backbone interact. energy: -1.078 local terms energy: -165.242604 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -40.792 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -360.065065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.065065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.065065 (E_RNA) where: Base-Base interactions energy: -215.111 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.779 local terms energy: -144.175571 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -306.588623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.588623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.588623 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -91.525 Base-Backbone interact. energy: 0.154 local terms energy: -126.353227 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -20.505 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -302.388689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.388689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.388689 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -68.058 Base-Backbone interact. energy: -1.694 local terms energy: -155.094895 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -686.910808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.910808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.910808 (E_RNA) where: Base-Base interactions energy: -483.065 where: short stacking energy: -205.361 Base-Backbone interact. energy: -1.351 local terms energy: -202.495748 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.716 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -682.142765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.142765 (E_RNA) where: Base-Base interactions energy: -471.358 where: short stacking energy: -187.244 Base-Backbone interact. energy: -1.188 local terms energy: -209.596401 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -596.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385890 (E_RNA) where: Base-Base interactions energy: -390.454 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.520 local terms energy: -205.412457 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -624.670339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.670339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670339 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -190.059 Base-Backbone interact. energy: -0.189 local terms energy: -206.292384 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -557.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795127 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -163.234 Base-Backbone interact. energy: 0.800 local terms energy: -180.934804 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -538.402637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402637 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.638 local terms energy: -184.673386 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -466.202978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.202978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.202978 (E_RNA) where: Base-Base interactions energy: -291.852 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.966 local terms energy: -173.384315 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -359.017631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.017631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.017631 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -107.935 Base-Backbone interact. energy: -1.183 local terms energy: -143.100481 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -303.428500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.428500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.428500 (E_RNA) where: Base-Base interactions energy: -176.424 where: short stacking energy: -89.736 Base-Backbone interact. energy: 1.619 local terms energy: -128.623496 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -9.832 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -340.161095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.161095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161095 (E_RNA) where: Base-Base interactions energy: -205.226 where: short stacking energy: -96.350 Base-Backbone interact. energy: -1.346 local terms energy: -133.589398 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -17.589 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -691.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.908430 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -212.200 Base-Backbone interact. energy: -1.108 local terms energy: -209.434112 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -52.771 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -675.846208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.846208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.846208 (E_RNA) where: Base-Base interactions energy: -484.654 where: short stacking energy: -173.025 Base-Backbone interact. energy: 0.072 local terms energy: -191.263448 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -47.762 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -644.811516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.811516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.811516 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -192.474 Base-Backbone interact. energy: -0.833 local terms energy: -220.508016 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -589.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465048 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.336 local terms energy: -207.501051 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -50.371 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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -557.557849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557849 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -165.917 Base-Backbone interact. energy: -1.421 local terms energy: -206.349490 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -561.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610628 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.754 local terms energy: -194.598336 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -483.136595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136595 (E_RNA) where: Base-Base interactions energy: -307.173 where: short stacking energy: -153.430 Base-Backbone interact. energy: 1.886 local terms energy: -177.849741 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -34.810 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -378.581097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581097 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.498 local terms energy: -140.004957 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -390.160168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160168 (E_RNA) where: Base-Base interactions energy: -247.789 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.779 local terms energy: -141.592717 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -282.381213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.381213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.381213 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -84.423 Base-Backbone interact. energy: 0.038 local terms energy: -122.889831 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -710.950009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.950009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950009 (E_RNA) where: Base-Base interactions energy: -493.978 where: short stacking energy: -209.615 Base-Backbone interact. energy: -1.101 local terms energy: -215.871941 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -672.120227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.120227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.120227 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.232 local terms energy: -198.255011 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -665.825914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.825914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.825914 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -197.091 Base-Backbone interact. energy: 0.284 local terms energy: -224.796063 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -588.692410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692410 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -172.796 Base-Backbone interact. energy: 0.379 local terms energy: -218.551397 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -51.300 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -577.762123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762123 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -171.861 Base-Backbone interact. energy: -1.142 local terms energy: -213.004930 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -570.877938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877938 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.153 local terms energy: -198.271807 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -53.793 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -446.622275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.622275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.622275 (E_RNA) where: Base-Base interactions energy: -270.251 where: short stacking energy: -138.208 Base-Backbone interact. energy: 1.444 local terms energy: -177.815325 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -28.895 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: 37 Temperature: 1.250000 Total energy: -414.990544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.990544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.990544 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -121.266 Base-Backbone interact. energy: -1.553 local terms energy: -142.180713 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -358.092317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.092317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.092317 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -102.115 Base-Backbone interact. energy: 0.723 local terms energy: -150.100229 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -18.829 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -281.276426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.276426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.276426 (E_RNA) where: Base-Base interactions energy: -151.998 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.675 local terms energy: -128.603663 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -714.947102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.947102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.947102 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -222.559 Base-Backbone interact. energy: -0.264 local terms energy: -225.114659 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -666.435330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.435330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.435330 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -175.203 Base-Backbone interact. energy: -1.635 local terms energy: -194.645616 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -632.747365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.747365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.747365 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -175.380 Base-Backbone interact. energy: -2.587 local terms energy: -216.134858 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -587.521387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521387 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -192.074 Base-Backbone interact. energy: 2.881 local terms energy: -200.621111 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -575.608853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608853 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.710 local terms energy: -196.953496 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -578.887254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887254 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -186.074 Base-Backbone interact. energy: -0.679 local terms energy: -189.125315 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -476.199396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199396 (E_RNA) where: Base-Base interactions energy: -300.539 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.362 local terms energy: -175.298656 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -412.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.860490 (E_RNA) where: Base-Base interactions energy: -245.391 where: short stacking energy: -127.255 Base-Backbone interact. energy: 1.645 local terms energy: -169.114234 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -346.555824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.555824 (E_RNA) where: Base-Base interactions energy: -217.792 where: short stacking energy: -104.918 Base-Backbone interact. energy: 2.197 local terms energy: -130.960731 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -13.871 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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -288.471877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471877 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.509 local terms energy: -118.244395 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -9.473 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -715.028221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.028221 (E_RNA) where: Base-Base interactions energy: -487.495 where: short stacking energy: -220.344 Base-Backbone interact. energy: -1.305 local terms energy: -226.228093 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -62.311 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -669.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.531637 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -203.118 Base-Backbone interact. energy: 0.274 local terms energy: -231.219656 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -59.502 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -640.862662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.862662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.862662 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -165.506 Base-Backbone interact. energy: 0.447 local terms energy: -192.923632 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -46.054 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -592.155056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155056 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -197.268 Base-Backbone interact. energy: -0.112 local terms energy: -196.822509 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -567.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597307 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.887 local terms energy: -187.956466 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -45.132 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -562.171258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.171258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171258 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.545 local terms energy: -190.920920 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -42.306 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -485.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.772039 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.840 local terms energy: -174.021881 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -37.920 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -406.491270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.491270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491270 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.755 local terms energy: -160.108144 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -20.110 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: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -387.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549828 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -122.746 Base-Backbone interact. energy: 1.410 local terms energy: -143.530882 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -294.961808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.961808 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -83.144 Base-Backbone interact. energy: -1.075 local terms energy: -137.876741 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -701.148655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.148655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.148655 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -225.029 Base-Backbone interact. energy: -0.746 local terms energy: -206.708730 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -56.297 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -674.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.292812 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -199.119 Base-Backbone interact. energy: -1.774 local terms energy: -223.376920 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -655.310861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.310861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.310861 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -186.804 Base-Backbone interact. energy: 0.762 local terms energy: -201.799537 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -54.509 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -593.634352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634352 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -194.888 Base-Backbone interact. energy: -0.407 local terms energy: -202.867659 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -58.834 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -565.374617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374617 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -164.763 Base-Backbone interact. energy: 1.980 local terms energy: -180.178340 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -40.359 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -555.033398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033398 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.689 local terms energy: -191.950154 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -433.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.860728 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -125.465 Base-Backbone interact. energy: 2.436 local terms energy: -171.108249 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -33.099 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -409.952564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.952564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.952564 (E_RNA) where: Base-Base interactions energy: -247.022 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.845 local terms energy: -162.086146 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -355.384239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.384239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384239 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -93.868 Base-Backbone interact. energy: -1.019 local terms energy: -148.535444 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -278.321508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.321508 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.807 local terms energy: -137.954430 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -717.442867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.442867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.442867 (E_RNA) where: Base-Base interactions energy: -500.099 where: short stacking energy: -229.700 Base-Backbone interact. energy: -2.038 local terms energy: -215.305899 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -57.526 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -675.106441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.106441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.106441 (E_RNA) where: Base-Base interactions energy: -471.660 where: short stacking energy: -191.140 Base-Backbone interact. energy: -2.174 local terms energy: -201.272071 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -672.348241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.348241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.348241 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -207.713 Base-Backbone interact. energy: -1.654 local terms energy: -218.876004 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -67.003 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -559.786367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786367 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -149.981 Base-Backbone interact. energy: -3.248 local terms energy: -190.292093 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -567.612529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612529 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -171.301 Base-Backbone interact. energy: -1.039 local terms energy: -207.939816 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -574.467215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467215 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -160.203 Base-Backbone interact. energy: -1.831 local terms energy: -185.266967 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -42.426 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -413.782356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.782356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782356 (E_RNA) where: Base-Base interactions energy: -260.971 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.994 local terms energy: -151.817980 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -367.171157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.171157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.171157 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -112.125 Base-Backbone interact. energy: 1.794 local terms energy: -150.993719 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -19.397 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -427.140630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.140630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.140630 (E_RNA) where: Base-Base interactions energy: -258.193 where: short stacking energy: -131.181 Base-Backbone interact. energy: -0.503 local terms energy: -168.443952 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -272.501821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.501821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.501821 (E_RNA) where: Base-Base interactions energy: -152.267 where: short stacking energy: -80.695 Base-Backbone interact. energy: -2.063 local terms energy: -118.171563 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -713.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.093804 (E_RNA) where: Base-Base interactions energy: -488.341 where: short stacking energy: -219.383 Base-Backbone interact. energy: -2.185 local terms energy: -222.567440 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -658.495481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.495481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.495481 (E_RNA) where: Base-Base interactions energy: -472.726 where: short stacking energy: -183.093 Base-Backbone interact. energy: 0.717 local terms energy: -186.487008 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.430 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -655.182414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.182414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.182414 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -187.004 Base-Backbone interact. energy: -0.136 local terms energy: -224.346198 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -55.765 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -574.997146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997146 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.410 local terms energy: -209.147344 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -51.412 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -597.600634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600634 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.936 local terms energy: -189.795362 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -52.533 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761441 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -164.202 Base-Backbone interact. energy: -1.935 local terms energy: -176.827882 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -423.138773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.138773 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -131.292 Base-Backbone interact. energy: 1.888 local terms energy: -163.068367 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -23.779 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -374.923261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.923261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.923261 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -97.513 Base-Backbone interact. energy: -0.372 local terms energy: -148.084377 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -8.788 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: 42 Temperature: 1.300000 Total energy: -392.276301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.276301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276301 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -114.202 Base-Backbone interact. energy: 3.583 local terms energy: -152.202565 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -280.251073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.251073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.251073 (E_RNA) where: Base-Base interactions energy: -142.908 where: short stacking energy: -84.020 Base-Backbone interact. energy: 1.651 local terms energy: -138.994071 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -699.576987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.576987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.576987 (E_RNA) where: Base-Base interactions energy: -473.334 where: short stacking energy: -203.544 Base-Backbone interact. energy: -1.648 local terms energy: -224.595615 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -661.967573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.967573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.967573 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -193.610 Base-Backbone interact. energy: -0.322 local terms energy: -219.112381 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -55.617 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -636.069018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.069018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069018 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -183.890 Base-Backbone interact. energy: -0.930 local terms energy: -210.823013 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -583.123567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.123567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123567 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.517 local terms energy: -199.509450 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -574.324787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324787 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -164.757 Base-Backbone interact. energy: -1.055 local terms energy: -183.730377 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -530.985874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985874 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -168.700 Base-Backbone interact. energy: 0.651 local terms energy: -183.944704 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -412.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.894741 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.537 local terms energy: -162.413530 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -388.930762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930762 (E_RNA) where: Base-Base interactions energy: -231.059 where: short stacking energy: -105.643 Base-Backbone interact. energy: 2.997 local terms energy: -160.868148 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -20.490 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -373.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.380784 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -117.828 Base-Backbone interact. energy: -1.135 local terms energy: -150.594342 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -262.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.915203 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -68.062 Base-Backbone interact. energy: 0.350 local terms energy: -144.103563 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -29.557 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -701.419500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.419500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.419500 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -188.150 Base-Backbone interact. energy: -0.175 local terms energy: -229.830364 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -60.791 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -657.475312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.475312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.475312 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -186.710 Base-Backbone interact. energy: -2.035 local terms energy: -224.677787 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -649.182987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.182987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.182987 (E_RNA) where: Base-Base interactions energy: -459.818 where: short stacking energy: -179.879 Base-Backbone interact. energy: -1.424 local terms energy: -187.940846 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -585.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223528 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -163.302 Base-Backbone interact. energy: 2.312 local terms energy: -189.087243 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -576.057968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057968 (E_RNA) where: Base-Base interactions energy: -378.872 where: short stacking energy: -167.230 Base-Backbone interact. energy: -1.612 local terms energy: -195.574552 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -528.569964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569964 (E_RNA) where: Base-Base interactions energy: -331.956 where: short stacking energy: -155.601 Base-Backbone interact. energy: -2.750 local terms energy: -193.863975 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.639 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -425.811051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.811051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.811051 (E_RNA) where: Base-Base interactions energy: -275.717 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.699 local terms energy: -150.792813 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -405.950837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.950837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950837 (E_RNA) where: Base-Base interactions energy: -256.334 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.614 local terms energy: -149.002692 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -20.452 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -408.403858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.403858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.403858 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.635 local terms energy: -128.522424 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -249.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.684533 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -65.036 Base-Backbone interact. energy: 2.075 local terms energy: -128.189314 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -683.082128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.082128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.082128 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -194.768 Base-Backbone interact. energy: -0.610 local terms energy: -219.719445 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -656.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.278526 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.528 local terms energy: -214.574382 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -623.529628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.529628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.529628 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -162.209 Base-Backbone interact. energy: -1.127 local terms energy: -197.102035 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -574.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729707 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.138 local terms energy: -199.633348 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -577.498742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.498742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498742 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -177.680 Base-Backbone interact. energy: -1.476 local terms energy: -195.052903 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767621 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.770 local terms energy: -186.228384 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.453 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -420.907081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.907081 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -126.800 Base-Backbone interact. energy: 1.976 local terms energy: -159.732850 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -383.930073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.930073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.930073 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.082 local terms energy: -159.537215 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -385.670038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.670038 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.628 local terms energy: -150.284186 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -28.013 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -297.295873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.295873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.295873 (E_RNA) where: Base-Base interactions energy: -160.439 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.552 local terms energy: -136.305532 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -687.746133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.746133 (E_RNA) where: Base-Base interactions energy: -465.734 where: short stacking energy: -209.957 Base-Backbone interact. energy: -2.103 local terms energy: -219.908914 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -60.104 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -681.911135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.911135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.911135 (E_RNA) where: Base-Base interactions energy: -459.504 where: short stacking energy: -207.787 Base-Backbone interact. energy: -0.247 local terms energy: -222.159979 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -60.697 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: 46 Temperature: 1.000000 Total energy: -637.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443020 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -169.059 Base-Backbone interact. energy: 2.275 local terms energy: -202.175306 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -581.413151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413151 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.131 local terms energy: -192.572975 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -569.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390003 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.400 local terms energy: -193.316454 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -45.286 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139240 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.835 local terms energy: -193.204479 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -40.488 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -455.024593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.024593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.024593 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.375 local terms energy: -182.642714 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -382.737121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.737121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.737121 (E_RNA) where: Base-Base interactions energy: -215.787 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.204 local terms energy: -166.746313 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -384.573473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573473 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -106.199 Base-Backbone interact. energy: -2.089 local terms energy: -135.361960 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -13.393 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -308.215312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.215312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.215312 (E_RNA) where: Base-Base interactions energy: -166.035 where: short stacking energy: -78.919 Base-Backbone interact. energy: 0.051 local terms energy: -142.230830 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -11.584 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: 47 Temperature: 0.900000 Total energy: -683.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.621748 (E_RNA) where: Base-Base interactions energy: -466.581 where: short stacking energy: -208.862 Base-Backbone interact. energy: -1.190 local terms energy: -215.851028 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -62.403 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -669.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483892 (E_RNA) where: Base-Base interactions energy: -462.947 where: short stacking energy: -200.981 Base-Backbone interact. energy: -1.522 local terms energy: -205.015299 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -52.069 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -625.773951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.773951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.773951 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -162.344 Base-Backbone interact. energy: 2.778 local terms energy: -186.133708 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.531779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531779 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -194.576 Base-Backbone interact. energy: 0.371 local terms energy: -198.016852 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -580.053090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053090 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -168.841 Base-Backbone interact. energy: -1.147 local terms energy: -200.244600 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -486.619094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619094 (E_RNA) where: Base-Base interactions energy: -316.135 where: short stacking energy: -152.373 Base-Backbone interact. energy: 0.321 local terms energy: -170.804432 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -35.051 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -402.334980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.334980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.334980 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -127.466 Base-Backbone interact. energy: 6.354 local terms energy: -159.049107 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -396.106457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.106457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.106457 (E_RNA) where: Base-Base interactions energy: -245.478 where: short stacking energy: -115.147 Base-Backbone interact. energy: -1.809 local terms energy: -148.819767 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -359.798103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.798103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.798103 (E_RNA) where: Base-Base interactions energy: -213.113 where: short stacking energy: -116.197 Base-Backbone interact. energy: -1.759 local terms energy: -144.926186 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -283.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526938 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -74.190 Base-Backbone interact. energy: 0.678 local terms energy: -139.756391 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -682.028362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.028362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.028362 (E_RNA) where: Base-Base interactions energy: -466.527 where: short stacking energy: -194.485 Base-Backbone interact. energy: -0.566 local terms energy: -214.934930 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -54.498 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -674.576655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.576655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.576655 (E_RNA) where: Base-Base interactions energy: -452.893 where: short stacking energy: -197.958 Base-Backbone interact. energy: 2.158 local terms energy: -223.840724 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -610.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941919 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -170.272 Base-Backbone interact. energy: -1.004 local terms energy: -214.492332 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -593.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153251 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -165.180 Base-Backbone interact. energy: -1.236 local terms energy: -184.037721 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -34.530 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -606.163124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.163124 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.368 local terms energy: -194.615160 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -48.991 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -519.378448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.378448 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -170.250 Base-Backbone interact. energy: -1.068 local terms energy: -193.505264 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -447.925117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.925117 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -127.060 Base-Backbone interact. energy: 2.075 local terms energy: -153.645706 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -24.035 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -399.934290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.934290 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -107.588 Base-Backbone interact. energy: 0.980 local terms energy: -152.084996 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -382.710807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.710807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.710807 (E_RNA) where: Base-Base interactions energy: -214.320 where: short stacking energy: -116.985 Base-Backbone interact. energy: -2.000 local terms energy: -166.390455 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -281.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680019 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -81.499 Base-Backbone interact. energy: 0.013 local terms energy: -135.555837 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -676.658429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.658429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.658429 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -205.917 Base-Backbone interact. energy: -0.354 local terms energy: -229.226755 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.578 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -695.801508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.801508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.801508 (E_RNA) where: Base-Base interactions energy: -472.389 where: short stacking energy: -210.819 Base-Backbone interact. energy: -1.872 local terms energy: -221.540856 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -631.148074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.148074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.148074 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -183.629 Base-Backbone interact. energy: -0.260 local terms energy: -206.352825 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -585.306427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306427 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -170.660 Base-Backbone interact. energy: 0.062 local terms energy: -188.710534 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -559.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146581 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.307 local terms energy: -185.572786 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -497.014064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.014064 (E_RNA) where: Base-Base interactions energy: -314.927 where: short stacking energy: -154.403 Base-Backbone interact. energy: -1.273 local terms energy: -180.814380 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -431.843510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.843510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.843510 (E_RNA) where: Base-Base interactions energy: -275.615 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.584 local terms energy: -155.644419 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -21.430 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -404.683218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683218 (E_RNA) where: Base-Base interactions energy: -233.935 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.213 local terms energy: -170.534795 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -328.793428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.793428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.793428 (E_RNA) where: Base-Base interactions energy: -194.875 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.405 local terms energy: -133.513150 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -292.107189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.107189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.107189 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -86.174 Base-Backbone interact. energy: -1.642 local terms energy: -126.066256 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -5.377 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -698.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.632849 (E_RNA) where: Base-Base interactions energy: -476.813 where: short stacking energy: -205.632 Base-Backbone interact. energy: -1.103 local terms energy: -220.716445 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -59.052 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -658.149997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.149997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.149997 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -193.133 Base-Backbone interact. energy: -0.318 local terms energy: -216.282191 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -622.066681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.066681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.066681 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -188.739 Base-Backbone interact. energy: 2.097 local terms energy: -207.281221 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.871744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871744 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.914 local terms energy: -192.912220 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.864 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: 50 Temperature: 1.100000 Total energy: -546.680396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680396 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -151.236 Base-Backbone interact. energy: -1.896 local terms energy: -201.448579 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -40.653 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -506.039157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039157 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.163 local terms energy: -184.924300 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -508.535114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.535114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535114 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.623 local terms energy: -172.507563 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -394.346119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.346119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.346119 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -118.505 Base-Backbone interact. energy: -1.479 local terms energy: -153.701483 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -17.576 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -339.435061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.435061 (E_RNA) where: Base-Base interactions energy: -192.660 where: short stacking energy: -96.268 Base-Backbone interact. energy: 0.235 local terms energy: -147.009394 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -323.317350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.317350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.317350 (E_RNA) where: Base-Base interactions energy: -192.016 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.023 local terms energy: -131.278053 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -675.642964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.642964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.642964 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -210.367 Base-Backbone interact. energy: 0.561 local terms energy: -218.317641 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -60.720 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -672.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309538 (E_RNA) where: Base-Base interactions energy: -466.053 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.189 local terms energy: -206.067137 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -56.177 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -605.821848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.821848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821848 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -173.994 Base-Backbone interact. energy: -1.180 local terms energy: -214.672656 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -563.277685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.277685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277685 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.010 local terms energy: -192.925890 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -500.660876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660876 (E_RNA) where: Base-Base interactions energy: -322.435 where: short stacking energy: -146.993 Base-Backbone interact. energy: -1.504 local terms energy: -176.722170 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -544.753302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753302 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.791 local terms energy: -166.535793 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -35.954 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.856717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.856717 (E_RNA) where: Base-Base interactions energy: -336.904 where: short stacking energy: -162.039 Base-Backbone interact. energy: -1.003 local terms energy: -168.949922 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.240 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: 51 Temperature: 1.250000 Total energy: -366.522650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.522650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522650 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.633 local terms energy: -145.089858 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -317.198164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.198164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198164 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.983 local terms energy: -123.531550 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -335.508105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.508105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.508105 (E_RNA) where: Base-Base interactions energy: -206.609 where: short stacking energy: -95.809 Base-Backbone interact. energy: -1.000 local terms energy: -127.899094 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -695.817093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.817093 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -211.491 Base-Backbone interact. energy: 2.056 local terms energy: -222.087449 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -653.345123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.345123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.345123 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -200.389 Base-Backbone interact. energy: -0.203 local terms energy: -209.175807 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -600.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705292 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.999 local terms energy: -205.856164 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -50.920 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -626.176036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.176036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.176036 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -177.157 Base-Backbone interact. energy: 1.123 local terms energy: -208.978920 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -56.499 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -584.725554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725554 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.282 local terms energy: -203.341392 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -49.826 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -492.525003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.525003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.525003 (E_RNA) where: Base-Base interactions energy: -315.909 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.266 local terms energy: -176.350578 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -41.221 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -484.317796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317796 (E_RNA) where: Base-Base interactions energy: -308.251 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.125 local terms energy: -175.941323 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -33.557 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -383.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877652 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.924 local terms energy: -161.291043 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -390.498915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.498915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.498915 (E_RNA) where: Base-Base interactions energy: -247.925 where: short stacking energy: -125.439 Base-Backbone interact. energy: 1.492 local terms energy: -144.065725 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -29.304 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -332.886316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.886316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886316 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -83.245 Base-Backbone interact. energy: 1.062 local terms energy: -109.630832 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -712.242760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.242760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.242760 (E_RNA) where: Base-Base interactions energy: -484.704 where: short stacking energy: -206.913 Base-Backbone interact. energy: -0.573 local terms energy: -226.964968 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -61.602 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -654.841128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.841128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.841128 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.607 local terms energy: -209.745211 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -615.797491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797491 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.787 local terms energy: -222.324978 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -52.271 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: 53 Temperature: 1.050000 Total energy: -607.551116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.551116 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -187.379 Base-Backbone interact. energy: -0.031 local terms energy: -193.852785 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -573.321833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321833 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.763 local terms energy: -194.455245 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -499.041248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.041248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.041248 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.290 local terms energy: -191.842463 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.672972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672972 (E_RNA) where: Base-Base interactions energy: -335.825 where: short stacking energy: -155.086 Base-Backbone interact. energy: -2.151 local terms energy: -165.696687 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -406.210147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.210147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.210147 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -135.303 Base-Backbone interact. energy: 1.404 local terms energy: -145.300757 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -30.547 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -354.290916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.290916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.290916 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.158 local terms energy: -158.656363 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -364.178031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.178031 (E_RNA) where: Base-Base interactions energy: -212.443 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.654 local terms energy: -151.081406 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -701.527118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.527118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527118 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -219.138 Base-Backbone interact. energy: 0.052 local terms energy: -219.478477 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -61.985 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: 54 Temperature: 0.950000 Total energy: -663.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.895879 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -201.836 Base-Backbone interact. energy: -1.138 local terms energy: -223.033437 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -630.120812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.120812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.120812 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -200.989 Base-Backbone interact. energy: -1.609 local terms energy: -192.133095 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -599.418812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418812 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -178.967 Base-Backbone interact. energy: -0.196 local terms energy: -198.349220 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -520.369342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.369342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.369342 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -156.930 Base-Backbone interact. energy: -1.634 local terms energy: -183.595007 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.582 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -527.965209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965209 (E_RNA) where: Base-Base interactions energy: -344.800 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.305 local terms energy: -182.860950 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -42.175 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -548.407693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407693 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -161.634 Base-Backbone interact. energy: -2.106 local terms energy: -168.758378 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -368.084924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084924 (E_RNA) where: Base-Base interactions energy: -225.822 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.742 local terms energy: -141.521454 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -383.358497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.358497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.358497 (E_RNA) where: Base-Base interactions energy: -218.661 where: short stacking energy: -102.241 Base-Backbone interact. energy: -1.096 local terms energy: -163.601552 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -338.938924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938924 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -96.091 Base-Backbone interact. energy: 0.194 local terms energy: -146.907251 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.803 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -701.094362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.094362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.094362 (E_RNA) where: Base-Base interactions energy: -488.352 where: short stacking energy: -221.928 Base-Backbone interact. energy: -1.234 local terms energy: -211.508520 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -660.967378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.967378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.967378 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -184.707 Base-Backbone interact. energy: 1.426 local terms energy: -216.426341 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -628.598744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.598744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598744 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -195.567 Base-Backbone interact. energy: -0.335 local terms energy: -206.026318 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -59.286 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: 55 Temperature: 1.050000 Total energy: -564.136360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136360 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.181 local terms energy: -190.614626 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.247219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.247219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247219 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.070 local terms energy: -177.703164 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -540.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.237599 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.695 local terms energy: -173.575579 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.154638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154638 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -143.614 Base-Backbone interact. energy: -1.074 local terms energy: -190.052400 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -401.919218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.919218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.919218 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -111.916 Base-Backbone interact. energy: 0.105 local terms energy: -147.980216 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -15.843 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: 55 Temperature: 1.300000 Total energy: -401.343715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.343715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.343715 (E_RNA) where: Base-Base interactions energy: -250.574 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.954 local terms energy: -149.815385 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -23.199 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -319.822733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.822733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822733 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.696 local terms energy: -144.084344 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -710.424057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.424057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.424057 (E_RNA) where: Base-Base interactions energy: -479.537 where: short stacking energy: -209.749 Base-Backbone interact. energy: -1.178 local terms energy: -229.708388 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -656.673498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.673498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.673498 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -192.015 Base-Backbone interact. energy: -1.402 local terms energy: -213.974543 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -51.001 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -631.001607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.001607 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -191.064 Base-Backbone interact. energy: -0.155 local terms energy: -204.321201 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -53.966 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -612.843518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.843518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.843518 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -196.609 Base-Backbone interact. energy: 0.577 local terms energy: -192.595449 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -545.623031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623031 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.442 local terms energy: -193.895130 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -499.562295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.562295 (E_RNA) where: Base-Base interactions energy: -316.713 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.685 local terms energy: -183.534185 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -33.677 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -449.653091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653091 (E_RNA) where: Base-Base interactions energy: -287.451 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.913 local terms energy: -161.289251 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -28.972 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -466.036007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.036007 (E_RNA) where: Base-Base interactions energy: -307.444 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.567 local terms energy: -158.024579 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -284.438762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.438762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438762 (E_RNA) where: Base-Base interactions energy: -153.984 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.142 local terms energy: -130.313093 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -357.433543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.433543 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.760 local terms energy: -142.369393 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -699.484002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.484002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.484002 (E_RNA) where: Base-Base interactions energy: -473.591 where: short stacking energy: -212.608 Base-Backbone interact. energy: 0.579 local terms energy: -226.472118 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -647.981101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.981101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.981101 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -204.879 Base-Backbone interact. energy: -0.124 local terms energy: -202.650348 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.285 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -645.698960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.698960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.698960 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.332 local terms energy: -210.886849 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -634.183529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.183529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.183529 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -183.654 Base-Backbone interact. energy: -1.160 local terms energy: -207.762744 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -569.867378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867378 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -166.389 Base-Backbone interact. energy: 0.957 local terms energy: -203.021216 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -500.816500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816500 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.472 local terms energy: -174.058664 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -40.703 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -431.609218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.609218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.609218 (E_RNA) where: Base-Base interactions energy: -281.675 where: short stacking energy: -114.161 Base-Backbone interact. energy: 2.882 local terms energy: -152.816608 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -403.052843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.052843 (E_RNA) where: Base-Base interactions energy: -244.843 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.492 local terms energy: -157.718038 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -310.436184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.436184 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.807 local terms energy: -146.301415 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -16.164 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -345.813961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.813961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.813961 (E_RNA) where: Base-Base interactions energy: -214.018 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.392 local terms energy: -131.403806 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -706.474488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.474488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.474488 (E_RNA) where: Base-Base interactions energy: -494.563 where: short stacking energy: -215.402 Base-Backbone interact. energy: -0.341 local terms energy: -211.569851 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -55.681 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -667.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.900281 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -207.525 Base-Backbone interact. energy: -1.090 local terms energy: -224.149766 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -664.681316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.681316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.681316 (E_RNA) where: Base-Base interactions energy: -453.963 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.798 local terms energy: -209.920368 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -58.854 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -629.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.560476 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.640 local terms energy: -198.961201 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -50.101 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.921853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921853 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.203 local terms energy: -187.929237 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -513.362850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362850 (E_RNA) where: Base-Base interactions energy: -335.059 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.987 local terms energy: -177.317134 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -34.484 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -442.117399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.117399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.117399 (E_RNA) where: Base-Base interactions energy: -288.894 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.891 local terms energy: -152.331993 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -20.433 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -397.509596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.509596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.509596 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -112.431 Base-Backbone interact. energy: 2.599 local terms energy: -155.449351 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -337.540407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540407 (E_RNA) where: Base-Base interactions energy: -207.472 where: short stacking energy: -99.569 Base-Backbone interact. energy: -1.762 local terms energy: -128.307103 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -291.252747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.252747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.252747 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.605 local terms energy: -141.916334 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -13.734 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -698.741307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.741307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.741307 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -209.647 Base-Backbone interact. energy: 0.128 local terms energy: -221.797429 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -694.541577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.541577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.541577 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.676 local terms energy: -221.067827 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -65.551 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -654.543741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.543741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.543741 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -188.797 Base-Backbone interact. energy: -0.242 local terms energy: -207.327792 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -629.886039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.886039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.886039 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.585 local terms energy: -192.468841 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -571.285354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285354 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.956 local terms energy: -193.515386 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -511.350156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350156 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.211 local terms energy: -185.516292 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -440.377234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.377234 (E_RNA) where: Base-Base interactions energy: -275.148 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.594 local terms energy: -164.635360 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -395.546878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.546878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.546878 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -110.551 Base-Backbone interact. energy: 0.060 local terms energy: -148.163824 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -389.910367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910367 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -114.162 Base-Backbone interact. energy: 0.329 local terms energy: -159.244915 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -31.552 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -273.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.120382 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -71.479 Base-Backbone interact. energy: -1.005 local terms energy: -128.010445 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -698.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.084044 (E_RNA) where: Base-Base interactions energy: -469.213 where: short stacking energy: -219.441 Base-Backbone interact. energy: -1.531 local terms energy: -227.340359 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -63.468 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -697.608637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.608637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.608637 (E_RNA) where: Base-Base interactions energy: -474.114 where: short stacking energy: -208.307 Base-Backbone interact. energy: -0.910 local terms energy: -222.584705 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -60.456 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -659.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.462423 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -192.136 Base-Backbone interact. energy: -1.378 local terms energy: -205.983862 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402454 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -174.418 Base-Backbone interact. energy: -1.020 local terms energy: -199.772121 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.728 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -582.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817440 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -162.649 Base-Backbone interact. energy: -1.167 local terms energy: -198.074764 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -503.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529738 (E_RNA) where: Base-Base interactions energy: -319.047 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.680 local terms energy: -183.803010 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -37.391 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -426.995029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.995029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995029 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.789 local terms energy: -166.053469 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -391.439220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.439220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.439220 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -86.214 Base-Backbone interact. energy: -1.263 local terms energy: -150.359494 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -368.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572445 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.672 local terms energy: -145.072841 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -14.716 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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -279.483551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.483551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.483551 (E_RNA) where: Base-Base interactions energy: -151.217 where: short stacking energy: -76.353 Base-Backbone interact. energy: 0.315 local terms energy: -128.582264 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -0.897 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -716.164158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.164158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.164158 (E_RNA) where: Base-Base interactions energy: -487.157 where: short stacking energy: -214.991 Base-Backbone interact. energy: -0.840 local terms energy: -228.167098 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -689.553204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.553204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.553204 (E_RNA) where: Base-Base interactions energy: -472.325 where: short stacking energy: -216.636 Base-Backbone interact. energy: -0.370 local terms energy: -216.858959 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -674.464431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.464431 (E_RNA) where: Base-Base interactions energy: -458.764 where: short stacking energy: -193.513 Base-Backbone interact. energy: 0.271 local terms energy: -215.970930 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -592.440443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440443 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -176.132 Base-Backbone interact. energy: -1.841 local terms energy: -192.146330 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -543.845358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845358 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.166 local terms energy: -187.616037 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -45.233 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -475.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270127 (E_RNA) where: Base-Base interactions energy: -290.997 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.295 local terms energy: -183.977862 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -34.891 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -414.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.915505 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -131.353 Base-Backbone interact. energy: 0.356 local terms energy: -160.668585 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -409.054967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.054967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.054967 (E_RNA) where: Base-Base interactions energy: -258.656 where: short stacking energy: -113.479 Base-Backbone interact. energy: -1.428 local terms energy: -148.970828 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -26.452 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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -397.220912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.220912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.220912 (E_RNA) where: Base-Base interactions energy: -238.060 where: short stacking energy: -108.494 Base-Backbone interact. energy: 2.024 local terms energy: -161.185862 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -321.790821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790821 (E_RNA) where: Base-Base interactions energy: -200.148 where: short stacking energy: -103.140 Base-Backbone interact. energy: -1.072 local terms energy: -120.571094 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -23.621 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -696.324086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.324086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.324086 (E_RNA) where: Base-Base interactions energy: -461.130 where: short stacking energy: -220.822 Base-Backbone interact. energy: -0.977 local terms energy: -234.217579 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -695.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.275383 (E_RNA) where: Base-Base interactions energy: -467.645 where: short stacking energy: -215.932 Base-Backbone interact. energy: 0.005 local terms energy: -227.635410 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -63.011 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -654.144332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.144332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144332 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.721 local terms energy: -223.914036 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -588.384759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384759 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.557 local terms energy: -197.491954 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -523.943570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.943570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.943570 (E_RNA) where: Base-Base interactions energy: -331.967 where: short stacking energy: -147.495 Base-Backbone interact. energy: -1.206 local terms energy: -190.770827 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -483.833853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833853 (E_RNA) where: Base-Base interactions energy: -298.475 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.251 local terms energy: -185.108372 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -422.426141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.426141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.426141 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -117.930 Base-Backbone interact. energy: -2.041 local terms energy: -167.682555 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -25.230 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -427.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.231171 (E_RNA) where: Base-Base interactions energy: -268.346 where: short stacking energy: -128.931 Base-Backbone interact. energy: -1.821 local terms energy: -157.063647 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -357.534042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.534042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.534042 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.940 local terms energy: -145.309056 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -352.058834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.058834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.058834 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -103.299 Base-Backbone interact. energy: -1.072 local terms energy: -118.641824 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -13.589 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -698.441440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.441440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.441440 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -214.438 Base-Backbone interact. energy: -0.799 local terms energy: -218.139275 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -681.629518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.629518 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.376 local terms energy: -219.341209 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -54.721 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -626.660509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.660509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.660509 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -196.743 Base-Backbone interact. energy: -0.982 local terms energy: -199.739011 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -583.743976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743976 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -174.487 Base-Backbone interact. energy: 0.960 local terms energy: -195.773256 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -602.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580826 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -168.508 Base-Backbone interact. energy: 0.624 local terms energy: -207.926957 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -451.313266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.313266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313266 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -136.158 Base-Backbone interact. energy: 0.281 local terms energy: -187.352660 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -32.904 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -425.208696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.208696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.208696 (E_RNA) where: Base-Base interactions energy: -261.132 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.487 local terms energy: -163.590496 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -362.657550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.657550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.657550 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -103.665 Base-Backbone interact. energy: -0.945 local terms energy: -130.180089 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -14.721 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -407.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.410173 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.823 local terms energy: -156.117863 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -333.645258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.645258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.645258 (E_RNA) where: Base-Base interactions energy: -201.513 where: short stacking energy: -95.307 Base-Backbone interact. energy: -1.255 local terms energy: -130.876465 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -697.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.718630 (E_RNA) where: Base-Base interactions energy: -469.967 where: short stacking energy: -203.678 Base-Backbone interact. energy: -1.232 local terms energy: -226.519749 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -62.407 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -695.983742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.983742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.983742 (E_RNA) where: Base-Base interactions energy: -466.833 where: short stacking energy: -209.093 Base-Backbone interact. energy: -1.147 local terms energy: -228.003445 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -622.300811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.300811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.300811 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.047 local terms energy: -215.773217 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -620.902700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.902700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902700 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -188.475 Base-Backbone interact. energy: -0.397 local terms energy: -230.682232 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -56.918 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: 64 Temperature: 1.100000 Total energy: -574.538328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538328 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.741 local terms energy: -194.256341 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -438.698579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.698579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.698579 (E_RNA) where: Base-Base interactions energy: -263.341 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.390 local terms energy: -174.967396 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -34.176 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: 64 Temperature: 1.200000 Total energy: -416.898160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.898160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.898160 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.027 local terms energy: -159.159836 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -28.272 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: 64 Temperature: 1.250000 Total energy: -352.305793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.305793 (E_RNA) where: Base-Base interactions energy: -209.321 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.479 local terms energy: -142.506082 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -384.144452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.144452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.144452 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.563 local terms energy: -155.727315 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -19.718 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -284.966743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.966743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.966743 (E_RNA) where: Base-Base interactions energy: -160.106 where: short stacking energy: -86.842 Base-Backbone interact. energy: 4.827 local terms energy: -129.687756 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -704.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.069494 (E_RNA) where: Base-Base interactions energy: -475.675 where: short stacking energy: -205.889 Base-Backbone interact. energy: -0.515 local terms energy: -227.879200 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -680.277146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.277146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.277146 (E_RNA) where: Base-Base interactions energy: -461.393 where: short stacking energy: -199.489 Base-Backbone interact. energy: -1.301 local terms energy: -217.583347 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -58.779 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -613.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516050 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -194.665 Base-Backbone interact. energy: 1.390 local terms energy: -193.091698 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -599.694593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694593 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.255 local terms energy: -192.174492 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -565.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149466 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.005 local terms energy: -186.919726 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -54.437 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -447.767045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.767045 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -130.061 Base-Backbone interact. energy: -1.435 local terms energy: -191.539537 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -410.972915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.972915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.972915 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.293 local terms energy: -154.011357 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -403.837198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.837198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.837198 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.661 local terms energy: -150.122001 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -321.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.036767 (E_RNA) where: Base-Base interactions energy: -197.502 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.757 local terms energy: -122.777815 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -14.355 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -280.637180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637180 (E_RNA) where: Base-Base interactions energy: -144.810 where: short stacking energy: -71.482 Base-Backbone interact. energy: -0.359 local terms energy: -135.468828 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -10.705 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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -691.477115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477115 (E_RNA) where: Base-Base interactions energy: -474.191 where: short stacking energy: -212.037 Base-Backbone interact. energy: -0.295 local terms energy: -216.991442 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -693.045175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.045175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.045175 (E_RNA) where: Base-Base interactions energy: -470.353 where: short stacking energy: -210.155 Base-Backbone interact. energy: 0.902 local terms energy: -223.594090 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -599.315458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315458 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.508 local terms energy: -204.176197 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -604.718771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718771 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.019 local terms energy: -206.408550 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -53.664 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: 66 Temperature: 1.100000 Total energy: -545.113771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.113771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113771 (E_RNA) where: Base-Base interactions energy: -352.892 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.368 local terms energy: -191.853951 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -460.964590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964590 (E_RNA) where: Base-Base interactions energy: -284.364 where: short stacking energy: -133.151 Base-Backbone interact. energy: 0.039 local terms energy: -176.640116 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -429.955469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.955469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.955469 (E_RNA) where: Base-Base interactions energy: -284.658 where: short stacking energy: -132.389 Base-Backbone interact. energy: -1.457 local terms energy: -143.840024 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -381.735199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.735199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.735199 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.517 local terms energy: -148.501581 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -14.274 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -341.123949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.123949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.123949 (E_RNA) where: Base-Base interactions energy: -207.656 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.296 local terms energy: -133.172153 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -19.713 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -282.141179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141179 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.485 local terms energy: -137.713298 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -711.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.369974 (E_RNA) where: Base-Base interactions energy: -493.507 where: short stacking energy: -216.878 Base-Backbone interact. energy: -2.524 local terms energy: -215.338970 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -60.047 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -694.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.529681 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -220.676 Base-Backbone interact. energy: 0.987 local terms energy: -223.199208 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -618.029727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.029727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029727 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -195.158 Base-Backbone interact. energy: 0.950 local terms energy: -213.809163 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -593.351261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351261 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -185.660 Base-Backbone interact. energy: -2.611 local terms energy: -197.997865 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -570.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734389 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.614 local terms energy: -195.922465 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -455.156015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.156015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.156015 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.188 local terms energy: -181.183348 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -38.397 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -418.632529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.632529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.632529 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.473 local terms energy: -161.562308 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -370.018515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.018515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018515 (E_RNA) where: Base-Base interactions energy: -224.279 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.921 local terms energy: -144.818471 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -300.977709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.977709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.977709 (E_RNA) where: Base-Base interactions energy: -155.342 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.441 local terms energy: -145.195237 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -281.000037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.000037 (E_RNA) where: Base-Base interactions energy: -148.154 where: short stacking energy: -75.704 Base-Backbone interact. energy: 1.092 local terms energy: -133.937814 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -2.139 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -702.115538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115538 (E_RNA) where: Base-Base interactions energy: -484.300 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.617 local terms energy: -217.199000 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -685.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.299327 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -212.863 Base-Backbone interact. energy: -0.170 local terms energy: -223.458185 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -61.335 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -625.625076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.625076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.625076 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -188.044 Base-Backbone interact. energy: -1.573 local terms energy: -212.880600 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -589.308393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308393 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -176.217 Base-Backbone interact. energy: 0.913 local terms energy: -194.691575 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -42.172 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.078403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078403 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -160.421 Base-Backbone interact. energy: 0.262 local terms energy: -180.843405 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -498.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.969790 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.482 local terms energy: -184.820852 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -395.476960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476960 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.426 local terms energy: -164.205412 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -401.723057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.723057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.723057 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -101.803 Base-Backbone interact. energy: -1.480 local terms energy: -148.475411 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -15.379 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -302.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.233425 (E_RNA) where: Base-Base interactions energy: -167.465 where: short stacking energy: -89.838 Base-Backbone interact. energy: 0.196 local terms energy: -134.964395 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -276.204909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.204909 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.363 local terms energy: -126.754880 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -704.075724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.075724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.075724 (E_RNA) where: Base-Base interactions energy: -480.716 where: short stacking energy: -208.787 Base-Backbone interact. energy: -0.425 local terms energy: -222.935000 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -62.872 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: 69 Temperature: 0.950000 Total energy: -675.867386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867386 (E_RNA) where: Base-Base interactions energy: -462.123 where: short stacking energy: -210.559 Base-Backbone interact. energy: -1.565 local terms energy: -212.179922 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -65.080 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -634.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.657166 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -190.153 Base-Backbone interact. energy: -0.944 local terms energy: -219.066852 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -54.425 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -570.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858883 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.534 local terms energy: -200.758403 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -55.851 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -553.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874393 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -148.409 Base-Backbone interact. energy: 0.872 local terms energy: -195.368407 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -498.163908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.163908 (E_RNA) where: Base-Base interactions energy: -327.311 where: short stacking energy: -161.171 Base-Backbone interact. energy: 2.903 local terms energy: -173.755674 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.315 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -402.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.805400 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -132.440 Base-Backbone interact. energy: 3.120 local terms energy: -160.132063 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -18.198 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -384.398657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398657 (E_RNA) where: Base-Base interactions energy: -238.581 where: short stacking energy: -103.445 Base-Backbone interact. energy: 3.386 local terms energy: -149.203704 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -31.174 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -301.850108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.850108 (E_RNA) where: Base-Base interactions energy: -145.762 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.417 local terms energy: -155.670427 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -26.042 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -298.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908576 (E_RNA) where: Base-Base interactions energy: -169.882 where: short stacking energy: -85.121 Base-Backbone interact. energy: -2.460 local terms energy: -126.566425 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -686.082569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.082569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.082569 (E_RNA) where: Base-Base interactions energy: -470.240 where: short stacking energy: -198.161 Base-Backbone interact. energy: -0.272 local terms energy: -215.570195 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -687.091326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.091326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.091326 (E_RNA) where: Base-Base interactions energy: -470.441 where: short stacking energy: -219.756 Base-Backbone interact. energy: -0.784 local terms energy: -215.866436 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -66.210 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -591.651907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651907 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -181.836 Base-Backbone interact. energy: -1.216 local terms energy: -200.042158 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -643.208023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.208023 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -188.153 Base-Backbone interact. energy: -0.217 local terms energy: -206.294552 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -58.570 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -554.083555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.083555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083555 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -170.120 Base-Backbone interact. energy: 0.703 local terms energy: -180.607037 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -543.998609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.998609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.998609 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -152.459 Base-Backbone interact. energy: 0.647 local terms energy: -174.571312 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -32.891 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -428.854380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.854380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854380 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.522 local terms energy: -161.868112 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -24.476 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -393.905030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905030 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -108.155 Base-Backbone interact. energy: -1.597 local terms energy: -147.933827 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -311.707234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707234 (E_RNA) where: Base-Base interactions energy: -172.293 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.615 local terms energy: -138.798684 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.473 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: 70 Temperature: 1.350000 Total energy: -353.088241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.088241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.088241 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -106.364 Base-Backbone interact. energy: 0.345 local terms energy: -139.828756 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -24.090 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -711.102574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.102574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.102574 (E_RNA) where: Base-Base interactions energy: -488.552 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.942 local terms energy: -221.609286 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -691.378635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.378635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.378635 (E_RNA) where: Base-Base interactions energy: -476.581 where: short stacking energy: -202.618 Base-Backbone interact. energy: -1.069 local terms energy: -213.728759 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -610.527727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527727 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.294 local terms energy: -216.923677 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -670.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.125353 (E_RNA) where: Base-Base interactions energy: -466.374 where: short stacking energy: -208.536 Base-Backbone interact. energy: 0.364 local terms energy: -204.115862 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -551.962052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962052 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.270 local terms energy: -196.122560 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -44.867 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -553.487942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487942 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.033 local terms energy: -184.448483 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -35.269 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -444.983553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983553 (E_RNA) where: Base-Base interactions energy: -275.034 where: short stacking energy: -126.691 Base-Backbone interact. energy: 1.562 local terms energy: -171.512338 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -28.775 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -399.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.944052 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -104.959 Base-Backbone interact. energy: -1.176 local terms energy: -160.062927 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -21.992 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -303.664316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.664316 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.063 local terms energy: -126.707020 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -8.601 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: 71 Temperature: 1.350000 Total energy: -266.934166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.934166 (E_RNA) where: Base-Base interactions energy: -137.506 where: short stacking energy: -77.393 Base-Backbone interact. energy: 0.153 local terms energy: -129.581891 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -709.087550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.087550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.087550 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -217.084 Base-Backbone interact. energy: -1.318 local terms energy: -225.772771 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -667.464930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.464930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.464930 (E_RNA) where: Base-Base interactions energy: -450.446 where: short stacking energy: -198.685 Base-Backbone interact. energy: -0.351 local terms energy: -216.667770 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -706.387776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.387776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.387776 (E_RNA) where: Base-Base interactions energy: -481.012 where: short stacking energy: -209.584 Base-Backbone interact. energy: -0.300 local terms energy: -225.076191 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -63.731 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -572.083370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083370 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -180.176 Base-Backbone interact. energy: 1.426 local terms energy: -190.467114 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.371 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -561.738339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738339 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -181.524 Base-Backbone interact. energy: -0.120 local terms energy: -181.163283 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -537.120808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120808 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.546 local terms energy: -183.141039 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -419.244798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.244798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.244798 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -118.188 Base-Backbone interact. energy: -2.258 local terms energy: -143.903714 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -405.036641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.036641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.036641 (E_RNA) where: Base-Base interactions energy: -254.841 where: short stacking energy: -114.286 Base-Backbone interact. energy: -1.689 local terms energy: -148.506478 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.257 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -352.756588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.756588 (E_RNA) where: Base-Base interactions energy: -216.703 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.821 local terms energy: -135.233033 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.393 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: 72 Temperature: 1.350000 Total energy: -248.346889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.346889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.346889 (E_RNA) where: Base-Base interactions energy: -141.348 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.215 local terms energy: -106.783914 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: 4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -693.107031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.107031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.107031 (E_RNA) where: Base-Base interactions energy: -473.656 where: short stacking energy: -211.512 Base-Backbone interact. energy: 1.466 local terms energy: -220.916487 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -698.366989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.366989 (E_RNA) where: Base-Base interactions energy: -472.851 where: short stacking energy: -210.590 Base-Backbone interact. energy: -0.985 local terms energy: -224.530582 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -65.828 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -672.900022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.900022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.900022 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -201.056 Base-Backbone interact. energy: -0.732 local terms energy: -221.095210 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -575.240570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240570 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -182.709 Base-Backbone interact. energy: 0.115 local terms energy: -197.199652 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -53.409 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -537.433657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433657 (E_RNA) where: Base-Base interactions energy: -337.935 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.244 local terms energy: -199.255440 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -554.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223966 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.083 local terms energy: -188.056668 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -431.340924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.340924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.340924 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -115.925 Base-Backbone interact. energy: 0.226 local terms energy: -167.479965 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -24.114 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -340.616202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.616202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.616202 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -99.529 Base-Backbone interact. energy: 0.997 local terms energy: -143.995769 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -13.643 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -390.441553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.441553 (E_RNA) where: Base-Base interactions energy: -225.905 where: short stacking energy: -103.206 Base-Backbone interact. energy: -1.040 local terms energy: -163.496252 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -205.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.081019 (E_RNA) where: Base-Base interactions energy: -100.500 where: short stacking energy: -64.378 Base-Backbone interact. energy: 0.990 local terms energy: -105.571117 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -689.942440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.942440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.942440 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -212.199 Base-Backbone interact. energy: -1.324 local terms energy: -217.499509 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -62.025 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -700.827624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.827624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.827624 (E_RNA) where: Base-Base interactions energy: -480.807 where: short stacking energy: -211.081 Base-Backbone interact. energy: -0.149 local terms energy: -219.872002 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -688.436714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.436714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.436714 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -193.164 Base-Backbone interact. energy: -0.922 local terms energy: -223.271183 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -59.112 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -596.931460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931460 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -172.040 Base-Backbone interact. energy: 0.033 local terms energy: -207.848468 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -565.508663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508663 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.960 local terms energy: -184.646632 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -510.145226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145226 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -145.216 Base-Backbone interact. energy: 0.127 local terms energy: -190.046864 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -42.617 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -420.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344151 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.537 local terms energy: -155.294757 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.076 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -359.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.677755 (E_RNA) where: Base-Base interactions energy: -207.050 where: short stacking energy: -99.459 Base-Backbone interact. energy: 1.360 local terms energy: -153.988178 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -376.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.413334 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.842 local terms energy: -143.874397 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -11.732 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: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -192.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.892050 (E_RNA) where: Base-Base interactions energy: -75.372 where: short stacking energy: -52.973 Base-Backbone interact. energy: 2.666 local terms energy: -120.185619 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: 8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -696.415458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.415458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.415458 (E_RNA) where: Base-Base interactions energy: -466.642 where: short stacking energy: -206.665 Base-Backbone interact. energy: -1.075 local terms energy: -228.697983 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -694.724998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.724998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.724998 (E_RNA) where: Base-Base interactions energy: -477.062 where: short stacking energy: -202.976 Base-Backbone interact. energy: -0.369 local terms energy: -217.294075 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -673.319134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.319134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.319134 (E_RNA) where: Base-Base interactions energy: -462.117 where: short stacking energy: -193.785 Base-Backbone interact. energy: -1.436 local terms energy: -209.765852 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -580.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131287 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -192.771 Base-Backbone interact. energy: -1.909 local terms energy: -188.204445 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -53.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -567.271991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271991 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.090 local terms energy: -196.037943 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -457.203173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.203173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.203173 (E_RNA) where: Base-Base interactions energy: -276.944 where: short stacking energy: -123.801 Base-Backbone interact. energy: -1.137 local terms energy: -179.121836 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -431.572455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.572455 (E_RNA) where: Base-Base interactions energy: -280.536 where: short stacking energy: -135.934 Base-Backbone interact. energy: 3.473 local terms energy: -154.509673 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -28.470 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -399.390345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.390345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.390345 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -118.260 Base-Backbone interact. energy: -1.085 local terms energy: -151.215963 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -307.206488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.206488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206488 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -84.099 Base-Backbone interact. energy: 2.264 local terms energy: -143.245897 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -184.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.585186 (E_RNA) where: Base-Base interactions energy: -73.694 where: short stacking energy: -56.884 Base-Backbone interact. energy: -2.685 local terms energy: -108.205730 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -727.515491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.515491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.515491 (E_RNA) where: Base-Base interactions energy: -498.160 where: short stacking energy: -226.340 Base-Backbone interact. energy: -0.208 local terms energy: -229.147229 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -67.105 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -676.435808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.435808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.435808 (E_RNA) where: Base-Base interactions energy: -471.946 where: short stacking energy: -208.854 Base-Backbone interact. energy: -0.777 local terms energy: -203.712862 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -676.239820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.239820 (E_RNA) where: Base-Base interactions energy: -468.697 where: short stacking energy: -193.675 Base-Backbone interact. energy: -0.622 local terms energy: -206.920788 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.766 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -578.272222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272222 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.761 local terms energy: -195.960867 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -52.244 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -556.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026144 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.291 local terms energy: -190.925372 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -427.635078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.635078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.635078 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -128.977 Base-Backbone interact. energy: 0.380 local terms energy: -161.676769 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -484.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267972 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.245 local terms energy: -179.342110 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -434.338734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338734 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -128.146 Base-Backbone interact. energy: 3.696 local terms energy: -163.792883 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -320.175098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.175098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.175098 (E_RNA) where: Base-Base interactions energy: -172.556 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.323 local terms energy: -147.296711 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -176.428464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.428464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.428464 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -38.076 Base-Backbone interact. energy: 0.874 local terms energy: -121.746879 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -729.935886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.935886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.935886 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -202.859 Base-Backbone interact. energy: 0.669 local terms energy: -232.098550 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -62.571 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -695.833417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.833417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.833417 (E_RNA) where: Base-Base interactions energy: -480.029 where: short stacking energy: -195.862 Base-Backbone interact. energy: -1.581 local terms energy: -214.224023 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.930 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -636.377677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.377677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.377677 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -187.534 Base-Backbone interact. energy: -1.151 local terms energy: -195.713847 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -575.829914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829914 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.358 local terms energy: -199.472253 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -39.007 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.329812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329812 (E_RNA) where: Base-Base interactions energy: -370.234 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.018 local terms energy: -176.077568 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -470.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.056838 (E_RNA) where: Base-Base interactions energy: -281.533 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.638 local terms energy: -189.162187 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -487.484616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484616 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.397 local terms energy: -174.785325 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -35.256 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -405.898811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.898811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.898811 (E_RNA) where: Base-Base interactions energy: -239.743 where: short stacking energy: -122.974 Base-Backbone interact. energy: -1.017 local terms energy: -165.138733 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -309.801213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.801213 (E_RNA) where: Base-Base interactions energy: -168.116 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.706 local terms energy: -140.979557 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -7.998 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -185.010454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.010454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.010454 (E_RNA) where: Base-Base interactions energy: -66.834 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.838 local terms energy: -117.338679 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -716.438470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.438470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.438470 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -214.462 Base-Backbone interact. energy: -0.373 local terms energy: -232.763043 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -678.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.088404 (E_RNA) where: Base-Base interactions energy: -465.914 where: short stacking energy: -182.418 Base-Backbone interact. energy: -1.218 local terms energy: -210.955995 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -635.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.147932 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -195.677 Base-Backbone interact. energy: -0.416 local terms energy: -207.980231 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -573.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755769 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -169.453 Base-Backbone interact. energy: 0.405 local terms energy: -201.544054 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -557.728739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728739 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -165.098 Base-Backbone interact. energy: -1.354 local terms energy: -189.831479 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -433.041498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.041498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.041498 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -135.414 Base-Backbone interact. energy: -1.355 local terms energy: -159.271900 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -20.847 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -450.896910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.896910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.896910 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -123.441 Base-Backbone interact. energy: 2.517 local terms energy: -175.979325 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -459.540655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540655 (E_RNA) where: Base-Base interactions energy: -304.571 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.951 local terms energy: -154.018123 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -235.180743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.180743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.180743 (E_RNA) where: Base-Base interactions energy: -100.243 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.951 local terms energy: -133.986217 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -18.468 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: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -282.330968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.330968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330968 (E_RNA) where: Base-Base interactions energy: -136.494 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.574 local terms energy: -145.263062 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -728.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.122622 (E_RNA) where: Base-Base interactions energy: -494.622 where: short stacking energy: -221.072 Base-Backbone interact. energy: -0.067 local terms energy: -233.434349 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -683.266762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.266762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.266762 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -200.055 Base-Backbone interact. energy: -0.269 local terms energy: -201.540422 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -55.501 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -662.028280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.028280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.028280 (E_RNA) where: Base-Base interactions energy: -452.994 where: short stacking energy: -202.875 Base-Backbone interact. energy: -0.345 local terms energy: -208.689024 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.277829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277829 (E_RNA) where: Base-Base interactions energy: -386.829 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.605 local terms energy: -204.844142 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -563.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366433 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.187 local terms energy: -181.373854 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -424.883201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.883201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.883201 (E_RNA) where: Base-Base interactions energy: -259.075 where: short stacking energy: -129.417 Base-Backbone interact. energy: 0.641 local terms energy: -166.448998 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -460.908405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908405 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.243 local terms energy: -163.506024 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -472.013997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.013997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.013997 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.121 local terms energy: -176.415675 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -209.888739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888739 (E_RNA) where: Base-Base interactions energy: -85.584 where: short stacking energy: -59.741 Base-Backbone interact. energy: 0.187 local terms energy: -124.491941 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -299.901605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.901605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.901605 (E_RNA) where: Base-Base interactions energy: -167.816 where: short stacking energy: -90.009 Base-Backbone interact. energy: -0.879 local terms energy: -131.207576 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -9.709 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: 80 Temperature: 0.900000 Total energy: -715.026490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.026490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.026490 (E_RNA) where: Base-Base interactions energy: -487.493 where: short stacking energy: -226.486 Base-Backbone interact. energy: -0.202 local terms energy: -227.331686 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -689.980369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.980369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.980369 (E_RNA) where: Base-Base interactions energy: -465.988 where: short stacking energy: -193.898 Base-Backbone interact. energy: 0.236 local terms energy: -224.228439 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -655.454262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.454262 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -201.890 Base-Backbone interact. energy: -3.658 local terms energy: -204.435928 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -609.893019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893019 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -181.618 Base-Backbone interact. energy: 0.217 local terms energy: -196.726794 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -551.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865404 (E_RNA) where: Base-Base interactions energy: -354.696 where: short stacking energy: -164.242 Base-Backbone interact. energy: 1.240 local terms energy: -198.409138 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -430.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.847532 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.086 local terms energy: -155.652481 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -430.701006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.701006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.701006 (E_RNA) where: Base-Base interactions energy: -274.836 where: short stacking energy: -140.600 Base-Backbone interact. energy: -2.576 local terms energy: -153.288500 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -29.864 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -425.984695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.984695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984695 (E_RNA) where: Base-Base interactions energy: -289.397 where: short stacking energy: -114.985 Base-Backbone interact. energy: 7.871 local terms energy: -144.458478 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -276.149839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149839 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -79.820 Base-Backbone interact. energy: 0.870 local terms energy: -142.238986 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -200.155292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.155292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.155292 (E_RNA) where: Base-Base interactions energy: -78.957 where: short stacking energy: -60.201 Base-Backbone interact. energy: -1.644 local terms energy: -119.553565 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: 1.082 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -713.536241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.536241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.536241 (E_RNA) where: Base-Base interactions energy: -482.221 where: short stacking energy: -215.053 Base-Backbone interact. energy: -1.110 local terms energy: -230.205180 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -683.805139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.805139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.805139 (E_RNA) where: Base-Base interactions energy: -463.299 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.658 local terms energy: -219.848417 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -55.634 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -623.205590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.205590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205590 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -185.888 Base-Backbone interact. energy: -0.408 local terms energy: -199.192795 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -596.824022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824022 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -180.812 Base-Backbone interact. energy: 0.401 local terms energy: -198.367031 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -43.172 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -562.422128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422128 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.798 local terms energy: -206.645622 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -460.267597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.267597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267597 (E_RNA) where: Base-Base interactions energy: -274.237 where: short stacking energy: -138.692 Base-Backbone interact. energy: 0.335 local terms energy: -186.365310 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -33.164 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -428.178001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.178001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.178001 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -136.249 Base-Backbone interact. energy: 0.441 local terms energy: -165.677568 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -25.249 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -421.051515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.051515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.051515 (E_RNA) where: Base-Base interactions energy: -274.171 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.516 local terms energy: -146.364236 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -301.339829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.339829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.339829 (E_RNA) where: Base-Base interactions energy: -162.716 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.378 local terms energy: -138.245234 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -17.116 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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -199.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.875894 (E_RNA) where: Base-Base interactions energy: -86.261 where: short stacking energy: -61.774 Base-Backbone interact. energy: 0.252 local terms energy: -113.867630 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -735.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.879168 (E_RNA) where: Base-Base interactions energy: -503.229 where: short stacking energy: -219.302 Base-Backbone interact. energy: -0.225 local terms energy: -232.424781 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -689.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.538966 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -203.908 Base-Backbone interact. energy: -1.276 local terms energy: -209.291877 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -655.357029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.357029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.357029 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -200.651 Base-Backbone interact. energy: -1.490 local terms energy: -209.974665 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -571.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380391 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.679 local terms energy: -185.911060 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -44.081 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -572.357145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357145 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.674 local terms energy: -189.113769 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -491.999371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.999371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.999371 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -159.239 Base-Backbone interact. energy: -2.040 local terms energy: -182.117782 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.619 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -458.078688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.078688 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.272 local terms energy: -154.529934 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -491.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.865969 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -155.346 Base-Backbone interact. energy: -1.203 local terms energy: -160.906529 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -302.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489486 (E_RNA) where: Base-Base interactions energy: -163.001 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.207 local terms energy: -139.281519 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -196.386788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.386788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.386788 (E_RNA) where: Base-Base interactions energy: -75.126 where: short stacking energy: -57.223 Base-Backbone interact. energy: -1.104 local terms energy: -120.156684 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -747.117658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.117658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.117658 (E_RNA) where: Base-Base interactions energy: -515.966 where: short stacking energy: -220.563 Base-Backbone interact. energy: -0.944 local terms energy: -230.207211 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -688.794748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.794748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.794748 (E_RNA) where: Base-Base interactions energy: -476.101 where: short stacking energy: -208.828 Base-Backbone interact. energy: -0.048 local terms energy: -212.645582 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -58.430 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -641.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.894643 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -181.888 Base-Backbone interact. energy: -2.027 local terms energy: -211.824057 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -624.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.990161 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.189 local terms energy: -215.031631 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -579.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557677 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -165.888 Base-Backbone interact. energy: -2.069 local terms energy: -178.922326 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -492.178073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178073 (E_RNA) where: Base-Base interactions energy: -314.525 where: short stacking energy: -154.047 Base-Backbone interact. energy: -1.168 local terms energy: -176.484993 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -40.490 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -417.347520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.347520 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.348 local terms energy: -150.357924 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -17.037 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.313592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.313592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.313592 (E_RNA) where: Base-Base interactions energy: -320.250 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.529 local terms energy: -187.534810 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -42.198 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -301.305190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.305190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.305190 (E_RNA) where: Base-Base interactions energy: -169.935 where: short stacking energy: -80.948 Base-Backbone interact. energy: 4.689 local terms energy: -136.058372 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -193.545013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545013 (E_RNA) where: Base-Base interactions energy: -76.264 where: short stacking energy: -60.155 Base-Backbone interact. energy: -1.396 local terms energy: -115.884642 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.253 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -729.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.717660 (E_RNA) where: Base-Base interactions energy: -489.601 where: short stacking energy: -218.829 Base-Backbone interact. energy: 0.388 local terms energy: -240.504176 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -68.070 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -678.348629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.348629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.348629 (E_RNA) where: Base-Base interactions energy: -482.777 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.755 local terms energy: -194.816751 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -631.017441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.017441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.017441 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -186.258 Base-Backbone interact. energy: -0.162 local terms energy: -206.554549 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.990 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -631.505705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.505705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.505705 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -180.895 Base-Backbone interact. energy: 0.002 local terms energy: -215.906370 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -54.152 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -571.249611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249611 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.238 local terms energy: -176.327177 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -466.655091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.655091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.655091 (E_RNA) where: Base-Base interactions energy: -302.206 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.291 local terms energy: -164.158396 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -531.850322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.850322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850322 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.600 local terms energy: -187.345328 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.972 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -428.146516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.146516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146516 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -119.798 Base-Backbone interact. energy: 0.518 local terms energy: -166.936594 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -27.397 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -307.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024707 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -90.914 Base-Backbone interact. energy: 7.070 local terms energy: -137.491326 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -11.430 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -197.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.722665 (E_RNA) where: Base-Base interactions energy: -65.447 where: short stacking energy: -49.555 Base-Backbone interact. energy: 0.399 local terms energy: -132.674331 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -720.209872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.209872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.209872 (E_RNA) where: Base-Base interactions energy: -491.504 where: short stacking energy: -221.381 Base-Backbone interact. energy: -0.171 local terms energy: -228.535075 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -67.162 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: 85 Temperature: 0.950000 Total energy: -677.617289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.617289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.617289 (E_RNA) where: Base-Base interactions energy: -468.460 where: short stacking energy: -201.445 Base-Backbone interact. energy: -0.828 local terms energy: -208.329102 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -619.079253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.079253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079253 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -186.061 Base-Backbone interact. energy: -0.374 local terms energy: -197.426539 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -617.271756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.271756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271756 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -179.171 Base-Backbone interact. energy: -0.607 local terms energy: -208.524750 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -53.526 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -543.094301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094301 (E_RNA) where: Base-Base interactions energy: -358.059 where: short stacking energy: -158.359 Base-Backbone interact. energy: 0.290 local terms energy: -185.325317 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -524.208504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.208504 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -148.332 Base-Backbone interact. energy: 1.803 local terms energy: -193.391157 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -443.370210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.370210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370210 (E_RNA) where: Base-Base interactions energy: -284.374 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.625 local terms energy: -157.370965 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -23.237 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -322.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.014088 (E_RNA) where: Base-Base interactions energy: -184.146 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.457 local terms energy: -137.411683 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -16.357 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -385.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.069637 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.702 local terms energy: -140.934572 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -188.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.164886 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -63.255 Base-Backbone interact. energy: 0.363 local terms energy: -123.401746 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: 4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -726.619120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.619120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.619120 (E_RNA) where: Base-Base interactions energy: -486.257 where: short stacking energy: -211.822 Base-Backbone interact. energy: -0.169 local terms energy: -240.192683 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -69.412 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -689.734947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.734947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.734947 (E_RNA) where: Base-Base interactions energy: -465.566 where: short stacking energy: -197.908 Base-Backbone interact. energy: -1.241 local terms energy: -222.927780 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -650.304265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.304265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.304265 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -203.810 Base-Backbone interact. energy: -0.855 local terms energy: -206.025474 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -618.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.360396 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -187.668 Base-Backbone interact. energy: -1.186 local terms energy: -198.027664 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.551 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -553.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.655465 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.534 local terms energy: -186.525075 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -543.919925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919925 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -152.764 Base-Backbone interact. energy: 1.698 local terms energy: -187.921486 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -42.541 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -473.305897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.305897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305897 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.203 local terms energy: -171.324349 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -340.144238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.144238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.144238 (E_RNA) where: Base-Base interactions energy: -181.711 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.673 local terms energy: -157.759795 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -379.754786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.754786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754786 (E_RNA) where: Base-Base interactions energy: -238.957 where: short stacking energy: -103.033 Base-Backbone interact. energy: 0.064 local terms energy: -140.862482 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -205.174516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.174516 (E_RNA) where: Base-Base interactions energy: -76.953 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.750 local terms energy: -127.471480 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: 5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -714.673391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.673391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.673391 (E_RNA) where: Base-Base interactions energy: -487.171 where: short stacking energy: -207.692 Base-Backbone interact. energy: -0.517 local terms energy: -226.984562 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -685.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.118527 (E_RNA) where: Base-Base interactions energy: -460.444 where: short stacking energy: -183.457 Base-Backbone interact. energy: -0.669 local terms energy: -224.005672 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -648.310976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.310976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.310976 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -190.876 Base-Backbone interact. energy: -1.666 local terms energy: -215.143144 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -559.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072617 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.620 local terms energy: -200.881842 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -609.893255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893255 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.448 local terms energy: -186.878950 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -538.634282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.634282 (E_RNA) where: Base-Base interactions energy: -357.107 where: short stacking energy: -168.054 Base-Backbone interact. energy: -1.465 local terms energy: -180.062134 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.003 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.862375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.862375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862375 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -141.705 Base-Backbone interact. energy: -1.146 local terms energy: -166.752449 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.597 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -380.115172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.115172 (E_RNA) where: Base-Base interactions energy: -223.374 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.055 local terms energy: -156.686464 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -11.606 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -291.694702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.694702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.694702 (E_RNA) where: Base-Base interactions energy: -159.164 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.124 local terms energy: -132.407138 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -177.151949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.151949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.151949 (E_RNA) where: Base-Base interactions energy: -60.831 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.433 local terms energy: -115.888072 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -713.060874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.060874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.060874 (E_RNA) where: Base-Base interactions energy: -481.645 where: short stacking energy: -212.016 Base-Backbone interact. energy: -0.035 local terms energy: -231.381545 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -671.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.838051 (E_RNA) where: Base-Base interactions energy: -462.124 where: short stacking energy: -189.516 Base-Backbone interact. energy: -0.811 local terms energy: -208.903676 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -646.171564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.171564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.171564 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -197.509 Base-Backbone interact. energy: -1.337 local terms energy: -205.575284 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -63.485 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: 88 Temperature: 1.050000 Total energy: -579.642174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642174 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -169.566 Base-Backbone interact. energy: -1.154 local terms energy: -184.110348 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -580.884456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884456 (E_RNA) where: Base-Base interactions energy: -389.600 where: short stacking energy: -170.203 Base-Backbone interact. energy: -1.292 local terms energy: -189.993088 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -526.972564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.972564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972564 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -154.676 Base-Backbone interact. energy: -1.075 local terms energy: -175.856456 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.729934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729934 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.884 local terms energy: -181.253603 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.473 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -384.558049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.558049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558049 (E_RNA) where: Base-Base interactions energy: -239.173 where: short stacking energy: -111.870 Base-Backbone interact. energy: -2.976 local terms energy: -142.409258 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -17.606 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: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -315.505244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.505244 (E_RNA) where: Base-Base interactions energy: -174.659 where: short stacking energy: -87.683 Base-Backbone interact. energy: 0.890 local terms energy: -141.736414 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -177.235581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.235581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.235581 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.237 local terms energy: -107.939015 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -24.847 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -716.717135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.717135 (E_RNA) where: Base-Base interactions energy: -485.643 where: short stacking energy: -226.511 Base-Backbone interact. energy: 0.088 local terms energy: -231.162171 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -664.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.666209 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -213.065 Base-Backbone interact. energy: -0.295 local terms energy: -219.292636 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -63.917 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -663.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.225755 (E_RNA) where: Base-Base interactions energy: -460.970 where: short stacking energy: -192.249 Base-Backbone interact. energy: -0.169 local terms energy: -202.087106 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -57.554 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -646.062962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.062962 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.406 local terms energy: -209.051539 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -565.500409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500409 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.460 local terms energy: -192.864950 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -534.321837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321837 (E_RNA) where: Base-Base interactions energy: -352.522 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.513 local terms energy: -181.286303 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -33.541 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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -460.520977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.520977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.520977 (E_RNA) where: Base-Base interactions energy: -294.995 where: short stacking energy: -129.511 Base-Backbone interact. energy: -0.224 local terms energy: -165.302184 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -31.473 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -371.438178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.438178 (E_RNA) where: Base-Base interactions energy: -230.140 where: short stacking energy: -97.486 Base-Backbone interact. energy: 0.339 local terms energy: -141.637232 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -307.803064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.803064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.803064 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -80.222 Base-Backbone interact. energy: -0.356 local terms energy: -160.199468 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -211.697725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.697725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.697725 (E_RNA) where: Base-Base interactions energy: -88.114 where: short stacking energy: -63.034 Base-Backbone interact. energy: 4.275 local terms energy: -127.858809 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -725.215554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.215554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.215554 (E_RNA) where: Base-Base interactions energy: -483.204 where: short stacking energy: -223.765 Base-Backbone interact. energy: 1.257 local terms energy: -243.268735 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -705.010786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.010786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.010786 (E_RNA) where: Base-Base interactions energy: -480.149 where: short stacking energy: -217.953 Base-Backbone interact. energy: 1.588 local terms energy: -226.449473 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -684.175318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.175318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.175318 (E_RNA) where: Base-Base interactions energy: -484.915 where: short stacking energy: -200.285 Base-Backbone interact. energy: -0.808 local terms energy: -198.452373 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -620.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.904556 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.805 local terms energy: -216.848467 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -55.390 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -545.489014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.489014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489014 (E_RNA) where: Base-Base interactions energy: -360.686 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.779 local terms energy: -184.023558 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -549.973973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973973 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.476 local terms energy: -187.328527 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -494.025238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025238 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.856 local terms energy: -172.929415 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -378.611569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.611569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.611569 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -99.300 Base-Backbone interact. energy: -0.598 local terms energy: -160.410999 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -30.691 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -307.105589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.105589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.105589 (E_RNA) where: Base-Base interactions energy: -191.987 where: short stacking energy: -116.868 Base-Backbone interact. energy: 0.239 local terms energy: -115.357575 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -17.185 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -199.784960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.784960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784960 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -67.220 Base-Backbone interact. energy: 0.675 local terms energy: -129.667519 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -15.822 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -726.884502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.884502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.884502 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -221.717 Base-Backbone interact. energy: -0.292 local terms energy: -234.863374 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -684.463810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.463810 (E_RNA) where: Base-Base interactions energy: -476.332 where: short stacking energy: -208.424 Base-Backbone interact. energy: -0.938 local terms energy: -207.193605 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -671.127337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.127337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.127337 (E_RNA) where: Base-Base interactions energy: -466.996 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.842 local terms energy: -203.289873 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -640.060359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.060359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.060359 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -200.116 Base-Backbone interact. energy: -0.177 local terms energy: -195.156972 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -567.416324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416324 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.607 local terms energy: -192.056105 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -542.640738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.640738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640738 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.471 local terms energy: -175.940657 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.183 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -482.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016043 (E_RNA) where: Base-Base interactions energy: -309.310 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.271 local terms energy: -172.434680 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.805000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.805000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.805000 (E_RNA) where: Base-Base interactions energy: -213.364 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.279 local terms energy: -148.162263 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -20.632 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -353.641106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.641106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641106 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -99.256 Base-Backbone interact. energy: -1.023 local terms energy: -138.176911 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -11.151 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -200.369145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.369145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.369145 (E_RNA) where: Base-Base interactions energy: -85.119 where: short stacking energy: -74.866 Base-Backbone interact. energy: 2.595 local terms energy: -117.845130 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -7.319 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -720.255509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.255509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.255509 (E_RNA) where: Base-Base interactions energy: -492.426 where: short stacking energy: -228.568 Base-Backbone interact. energy: -0.063 local terms energy: -227.766433 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -683.648167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.648167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.648167 (E_RNA) where: Base-Base interactions energy: -467.899 where: short stacking energy: -212.048 Base-Backbone interact. energy: 0.117 local terms energy: -215.866847 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -668.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.785397 (E_RNA) where: Base-Base interactions energy: -464.252 where: short stacking energy: -199.601 Base-Backbone interact. energy: -0.897 local terms energy: -203.636144 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -49.654 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: 92 Temperature: 1.050000 Total energy: -663.638697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.638697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.638697 (E_RNA) where: Base-Base interactions energy: -451.632 where: short stacking energy: -185.329 Base-Backbone interact. energy: -0.593 local terms energy: -211.413325 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -576.480372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480372 (E_RNA) where: Base-Base interactions energy: -385.109 where: short stacking energy: -178.242 Base-Backbone interact. energy: -2.060 local terms energy: -189.311300 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -48.916 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -552.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261000 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -171.339 Base-Backbone interact. energy: -1.016 local terms energy: -182.857162 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -450.204248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.204248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204248 (E_RNA) where: Base-Base interactions energy: -286.194 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.636 local terms energy: -163.373462 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -415.280871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.280871 (E_RNA) where: Base-Base interactions energy: -258.776 where: short stacking energy: -108.762 Base-Backbone interact. energy: -1.638 local terms energy: -154.866692 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -24.493 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -364.637436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.637436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637436 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -102.469 Base-Backbone interact. energy: -1.633 local terms energy: -157.624146 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -20.809 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -213.306447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.306447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.306447 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -57.222 Base-Backbone interact. energy: 1.016 local terms energy: -108.739414 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: 13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -739.492776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.492776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.492776 (E_RNA) where: Base-Base interactions energy: -504.399 where: short stacking energy: -221.503 Base-Backbone interact. energy: 0.413 local terms energy: -235.507321 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -68.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -666.155821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.155821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.155821 (E_RNA) where: Base-Base interactions energy: -458.829 where: short stacking energy: -199.992 Base-Backbone interact. energy: -0.332 local terms energy: -206.994239 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -61.425 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -677.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637089 (E_RNA) where: Base-Base interactions energy: -463.261 where: short stacking energy: -199.549 Base-Backbone interact. energy: -1.226 local terms energy: -213.149403 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -654.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.500551 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -188.989 Base-Backbone interact. energy: 0.641 local terms energy: -203.458501 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.895 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -554.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.834428 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -172.891 Base-Backbone interact. energy: -1.816 local terms energy: -184.211172 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -555.806710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806710 (E_RNA) where: Base-Base interactions energy: -358.646 where: short stacking energy: -162.996 Base-Backbone interact. energy: -1.402 local terms energy: -195.759644 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -46.672 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -462.556122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.556122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.556122 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -133.440 Base-Backbone interact. energy: -1.332 local terms energy: -158.437402 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -402.604985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.604985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.604985 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -104.111 Base-Backbone interact. energy: 0.838 local terms energy: -150.904091 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -326.201430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.201430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201430 (E_RNA) where: Base-Base interactions energy: -188.098 where: short stacking energy: -85.677 Base-Backbone interact. energy: -1.244 local terms energy: -136.859298 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -216.079241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.079241 (E_RNA) where: Base-Base interactions energy: -98.704 where: short stacking energy: -77.377 Base-Backbone interact. energy: 0.488 local terms energy: -117.863812 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: 1.612 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -739.566925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.566925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.566925 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -213.433 Base-Backbone interact. energy: -0.952 local terms energy: -242.135977 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -67.649 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -685.811297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.811297 (E_RNA) where: Base-Base interactions energy: -469.089 where: short stacking energy: -201.010 Base-Backbone interact. energy: 0.414 local terms energy: -217.135546 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -57.368 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -686.014502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.014502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.014502 (E_RNA) where: Base-Base interactions energy: -472.658 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.316 local terms energy: -213.040459 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -660.936675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.936675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.936675 (E_RNA) where: Base-Base interactions energy: -464.535 where: short stacking energy: -198.798 Base-Backbone interact. energy: -1.543 local terms energy: -194.858061 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -56.655 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -563.679606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679606 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -180.161 Base-Backbone interact. energy: 0.236 local terms energy: -189.808298 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -48.255 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -552.799066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799066 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -167.663 Base-Backbone interact. energy: 0.543 local terms energy: -188.019447 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -492.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185331 (E_RNA) where: Base-Base interactions energy: -322.137 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.428 local terms energy: -169.620520 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -418.603048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603048 (E_RNA) where: Base-Base interactions energy: -246.601 where: short stacking energy: -113.976 Base-Backbone interact. energy: 0.719 local terms energy: -172.721089 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -338.115534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115534 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -87.537 Base-Backbone interact. energy: 3.307 local terms energy: -136.882278 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -9.611 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: 94 Temperature: 1.350000 Total energy: -191.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.283686 (E_RNA) where: Base-Base interactions energy: -69.871 where: short stacking energy: -57.283 Base-Backbone interact. energy: 0.425 local terms energy: -121.837946 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: 4.368 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -742.121093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.121093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.121093 (E_RNA) where: Base-Base interactions energy: -513.293 where: short stacking energy: -231.005 Base-Backbone interact. energy: -1.433 local terms energy: -227.394908 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -67.410 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -708.240047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.240047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.240047 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -209.485 Base-Backbone interact. energy: -0.609 local terms energy: -221.387575 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -682.191127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.191127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.191127 (E_RNA) where: Base-Base interactions energy: -465.014 where: short stacking energy: -195.936 Base-Backbone interact. energy: -1.916 local terms energy: -215.260941 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -693.212844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.212844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.212844 (E_RNA) where: Base-Base interactions energy: -477.758 where: short stacking energy: -204.177 Base-Backbone interact. energy: 0.921 local terms energy: -216.376085 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -564.612436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612436 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.211 local terms energy: -188.876571 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -46.643 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -562.826060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826060 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.101 local terms energy: -198.577661 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -54.120 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -525.389893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389893 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -151.733 Base-Backbone interact. energy: 1.726 local terms energy: -168.978405 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -401.250071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250071 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.391 local terms energy: -160.255397 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -21.783 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: 95 Temperature: 1.300000 Total energy: -375.904508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904508 (E_RNA) where: Base-Base interactions energy: -241.966 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.792 local terms energy: -133.146681 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -15.967 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: 95 Temperature: 1.350000 Total energy: -199.953164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.953164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.953164 (E_RNA) where: Base-Base interactions energy: -78.162 where: short stacking energy: -71.269 Base-Backbone interact. energy: 3.152 local terms energy: -124.943618 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -727.135834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.135834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.135834 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.138 local terms energy: -238.733229 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -68.203 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -699.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.427537 (E_RNA) where: Base-Base interactions energy: -484.043 where: short stacking energy: -209.320 Base-Backbone interact. energy: 0.244 local terms energy: -215.628365 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -54.105 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -689.723628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.723628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.723628 (E_RNA) where: Base-Base interactions energy: -465.819 where: short stacking energy: -189.770 Base-Backbone interact. energy: -1.597 local terms energy: -222.308371 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -50.494 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -653.209664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.209664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.209664 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -179.173 Base-Backbone interact. energy: -1.805 local terms energy: -215.166457 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -566.348346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348346 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -167.725 Base-Backbone interact. energy: 0.918 local terms energy: -196.224424 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373036 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.684 local terms energy: -190.744922 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -464.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.775077 (E_RNA) where: Base-Base interactions energy: -302.666 where: short stacking energy: -126.416 Base-Backbone interact. energy: 0.176 local terms energy: -162.284764 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -404.912558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.912558 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.328 local terms energy: -154.497613 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.554 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -341.797421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.797421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.797421 (E_RNA) where: Base-Base interactions energy: -199.720 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.455 local terms energy: -141.623184 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -193.543183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.543183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.543183 (E_RNA) where: Base-Base interactions energy: -77.039 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.511 local terms energy: -115.993247 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -725.193834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.193834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.193834 (E_RNA) where: Base-Base interactions energy: -503.343 where: short stacking energy: -219.343 Base-Backbone interact. energy: 0.162 local terms energy: -222.012856 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -698.816260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.816260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.816260 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -199.502 Base-Backbone interact. energy: -0.586 local terms energy: -210.253818 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -672.737973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.737973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.737973 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.766 local terms energy: -219.349431 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -617.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.068206 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -180.051 Base-Backbone interact. energy: 0.509 local terms energy: -187.399814 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -590.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136505 (E_RNA) where: Base-Base interactions energy: -387.110 where: short stacking energy: -168.554 Base-Backbone interact. energy: 0.852 local terms energy: -203.878504 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -577.721816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721816 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.892 local terms energy: -195.521752 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.613 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.150424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.150424 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -133.687 Base-Backbone interact. energy: 0.005 local terms energy: -177.401945 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -414.417559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.417559 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -109.914 Base-Backbone interact. energy: 1.667 local terms energy: -163.986123 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -22.933 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -405.113516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.113516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.113516 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -112.762 Base-Backbone interact. energy: -1.231 local terms energy: -140.698141 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -199.242390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.242390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.242390 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.736 local terms energy: -120.624931 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -727.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.801411 (E_RNA) where: Base-Base interactions energy: -505.747 where: short stacking energy: -222.830 Base-Backbone interact. energy: -0.631 local terms energy: -221.423938 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -702.756185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.756185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.756185 (E_RNA) where: Base-Base interactions energy: -471.708 where: short stacking energy: -197.273 Base-Backbone interact. energy: -0.707 local terms energy: -230.341052 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -62.738 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -667.937902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.937902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.937902 (E_RNA) where: Base-Base interactions energy: -451.869 where: short stacking energy: -202.992 Base-Backbone interact. energy: 2.702 local terms energy: -218.771380 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -58.650 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: 98 Temperature: 1.050000 Total energy: -653.658959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.658959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.658959 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -197.705 Base-Backbone interact. energy: -0.583 local terms energy: -198.953919 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -53.147 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: 98 Temperature: 1.100000 Total energy: -575.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421156 (E_RNA) where: Base-Base interactions energy: -386.186 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.910 local terms energy: -188.324627 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -46.710 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -580.513937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513937 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.125 local terms energy: -210.103524 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -491.426112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.426112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.426112 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -132.104 Base-Backbone interact. energy: 0.832 local terms energy: -168.628272 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -35.603 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -409.664762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.664762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664762 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -115.969 Base-Backbone interact. energy: -2.474 local terms energy: -160.577593 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -201.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.422246 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.385 local terms energy: -130.499369 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -391.602480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.602480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602480 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -110.794 Base-Backbone interact. energy: -1.716 local terms energy: -146.517874 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.591 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -755.822383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.822383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.822383 (E_RNA) where: Base-Base interactions energy: -518.571 where: short stacking energy: -234.071 Base-Backbone interact. energy: -0.816 local terms energy: -236.435090 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -704.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.232877 (E_RNA) where: Base-Base interactions energy: -488.172 where: short stacking energy: -208.591 Base-Backbone interact. energy: 0.029 local terms energy: -216.090297 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -651.422781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.422781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.422781 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -201.296 Base-Backbone interact. energy: 0.975 local terms energy: -189.540067 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -652.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.282116 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -194.996 Base-Backbone interact. energy: 0.613 local terms energy: -202.431262 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -571.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090770 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.200 local terms energy: -187.000170 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -564.221484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221484 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -166.715 Base-Backbone interact. energy: 1.669 local terms energy: -190.767779 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -495.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185953 (E_RNA) where: Base-Base interactions energy: -327.511 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.568 local terms energy: -167.106663 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -382.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.372636 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.652 local terms energy: -139.527298 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -223.229260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229260 (E_RNA) where: Base-Base interactions energy: -100.578 where: short stacking energy: -76.400 Base-Backbone interact. energy: -1.551 local terms energy: -121.100146 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -6.226 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -404.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.150897 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -109.671 Base-Backbone interact. energy: -1.125 local terms energy: -166.492990 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -742.414654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.414654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.414654 (E_RNA) where: Base-Base interactions energy: -502.191 where: short stacking energy: -218.462 Base-Backbone interact. energy: -1.666 local terms energy: -238.557531 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -712.738940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.738940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.738940 (E_RNA) where: Base-Base interactions energy: -494.337 where: short stacking energy: -204.849 Base-Backbone interact. energy: -0.514 local terms energy: -217.888678 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -673.104770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.104770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.104770 (E_RNA) where: Base-Base interactions energy: -461.945 where: short stacking energy: -210.386 Base-Backbone interact. energy: -1.887 local terms energy: -209.272752 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -644.622204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.622204 (E_RNA) where: Base-Base interactions energy: -450.997 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.889 local terms energy: -192.735987 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -578.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676023 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.508 local terms energy: -206.492732 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -559.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797590 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -162.225 Base-Backbone interact. energy: 1.171 local terms energy: -179.728541 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -38.216 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -528.195135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195135 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.312 local terms energy: -174.136600 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -46.881 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -416.417423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.417423 (E_RNA) where: Base-Base interactions energy: -252.608 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.259 local terms energy: -163.549753 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -23.343 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -391.831226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.831226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831226 (E_RNA) where: Base-Base interactions energy: -236.171 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.314 local terms energy: -155.345942 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -173.609812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.609812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.609812 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -51.112 Base-Backbone interact. energy: 0.620 local terms energy: -108.051978 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -751.270844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.270844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.270844 (E_RNA) where: Base-Base interactions energy: -519.114 where: short stacking energy: -217.566 Base-Backbone interact. energy: -1.633 local terms energy: -230.523555 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -64.681 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -729.653466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.653466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.653466 (E_RNA) where: Base-Base interactions energy: -505.231 where: short stacking energy: -225.039 Base-Backbone interact. energy: -1.263 local terms energy: -223.159310 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -657.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.149285 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -193.440 Base-Backbone interact. energy: 0.617 local terms energy: -217.711854 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -58.544 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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -621.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.558557 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -174.069 Base-Backbone interact. energy: -1.608 local terms energy: -206.124487 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -590.889105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889105 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.147 local terms energy: -189.772423 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -544.770340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770340 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.486 local terms energy: -190.450309 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -538.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840300 (E_RNA) where: Base-Base interactions energy: -362.397 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.429 local terms energy: -176.014469 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -393.882724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.882724 (E_RNA) where: Base-Base interactions energy: -245.720 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.157 local terms energy: -148.005814 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -12.637 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -370.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907925 (E_RNA) where: Base-Base interactions energy: -233.848 where: short stacking energy: -92.436 Base-Backbone interact. energy: -1.218 local terms energy: -135.841196 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.241 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -195.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.283316 (E_RNA) where: Base-Base interactions energy: -83.722 where: short stacking energy: -63.008 Base-Backbone interact. energy: -1.262 local terms energy: -110.299114 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: 7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -755.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.315568 (E_RNA) where: Base-Base interactions energy: -520.240 where: short stacking energy: -222.915 Base-Backbone interact. energy: -0.220 local terms energy: -234.855624 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -708.128366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.128366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.128366 (E_RNA) where: Base-Base interactions energy: -483.730 where: short stacking energy: -218.513 Base-Backbone interact. energy: -1.874 local terms energy: -222.523735 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -663.958200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.958200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.958200 (E_RNA) where: Base-Base interactions energy: -459.058 where: short stacking energy: -196.624 Base-Backbone interact. energy: -0.404 local terms energy: -204.495981 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -649.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.794173 (E_RNA) where: Base-Base interactions energy: -453.369 where: short stacking energy: -188.134 Base-Backbone interact. energy: 3.371 local terms energy: -199.796276 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -50.828 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: 102 Temperature: 1.100000 Total energy: -612.192855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.192855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192855 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.902 local terms energy: -198.151943 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -47.497 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -531.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546843 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.310 local terms energy: -166.086295 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -37.173 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -556.000030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000030 (E_RNA) where: Base-Base interactions energy: -367.092 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.874 local terms energy: -188.034379 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -371.547095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.547095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.547095 (E_RNA) where: Base-Base interactions energy: -219.053 where: short stacking energy: -99.039 Base-Backbone interact. energy: 1.978 local terms energy: -154.472597 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -409.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.360359 (E_RNA) where: Base-Base interactions energy: -260.605 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.570 local terms energy: -148.185670 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -192.467338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.467338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467338 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -45.888 Base-Backbone interact. energy: -0.671 local terms energy: -114.012011 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -746.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.594662 (E_RNA) where: Base-Base interactions energy: -514.375 where: short stacking energy: -221.600 Base-Backbone interact. energy: -0.410 local terms energy: -231.808954 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -65.230 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -728.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.003938 (E_RNA) where: Base-Base interactions energy: -505.753 where: short stacking energy: -222.522 Base-Backbone interact. energy: -0.292 local terms energy: -221.958506 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -686.670542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.670542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670542 (E_RNA) where: Base-Base interactions energy: -466.407 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.401 local terms energy: -219.862358 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -609.327276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.327276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327276 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -164.201 Base-Backbone interact. energy: -1.044 local terms energy: -201.259874 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -618.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291423 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -188.040 Base-Backbone interact. energy: -0.297 local terms energy: -203.360966 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -573.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700072 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.672 local terms energy: -179.135881 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -528.758179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.758179 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.695 local terms energy: -164.401163 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -32.869 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -426.269487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.269487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.269487 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -115.370 Base-Backbone interact. energy: -1.826 local terms energy: -154.110086 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -373.272633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272633 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -115.747 Base-Backbone interact. energy: -1.102 local terms energy: -146.017622 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -192.280888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.280888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.280888 (E_RNA) where: Base-Base interactions energy: -85.498 where: short stacking energy: -44.396 Base-Backbone interact. energy: -2.143 local terms energy: -104.640061 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: 7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -736.693719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.693719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.693719 (E_RNA) where: Base-Base interactions energy: -491.283 where: short stacking energy: -224.804 Base-Backbone interact. energy: -0.795 local terms energy: -244.616236 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -727.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.188926 (E_RNA) where: Base-Base interactions energy: -493.772 where: short stacking energy: -208.648 Base-Backbone interact. energy: -1.044 local terms energy: -232.372825 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -678.946229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.946229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.946229 (E_RNA) where: Base-Base interactions energy: -462.968 where: short stacking energy: -198.463 Base-Backbone interact. energy: -0.335 local terms energy: -215.643714 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -65.767 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -622.440394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.440394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.440394 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -169.940 Base-Backbone interact. energy: 1.067 local terms energy: -201.408200 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.820 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: 104 Temperature: 1.100000 Total energy: -618.396845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.396845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.396845 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -167.779 Base-Backbone interact. energy: -1.351 local terms energy: -206.261883 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -591.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827546 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.710 local terms energy: -180.654241 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -42.159 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -529.003261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003261 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -153.689 Base-Backbone interact. energy: 2.703 local terms energy: -182.173469 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -415.333389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.333389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.333389 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.028 local terms energy: -161.930191 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -359.307302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.307302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.307302 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.274 local terms energy: -151.853311 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -30.678 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -197.540968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.540968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.540968 (E_RNA) where: Base-Base interactions energy: -79.146 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.003 local terms energy: -118.392255 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -750.305745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.305745 (E_RNA) where: Base-Base interactions energy: -505.584 where: short stacking energy: -216.860 Base-Backbone interact. energy: -1.961 local terms energy: -242.760857 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -64.339 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -711.384774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.384774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384774 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -221.016 Base-Backbone interact. energy: -0.322 local terms energy: -209.240044 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -62.075 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -647.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.545310 (E_RNA) where: Base-Base interactions energy: -454.307 where: short stacking energy: -193.996 Base-Backbone interact. energy: -2.456 local terms energy: -190.782761 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -631.917881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.917881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.917881 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -179.281 Base-Backbone interact. energy: -1.431 local terms energy: -214.082044 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -593.670548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670548 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.611 local terms energy: -201.921595 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -541.286702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286702 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.370 local terms energy: -177.223084 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -36.125 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -522.214709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214709 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.995 local terms energy: -158.080313 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -34.721 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -416.765280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.765280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765280 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -123.225 Base-Backbone interact. energy: 0.247 local terms energy: -158.544000 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -347.767252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.767252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.767252 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.792 local terms energy: -123.882963 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -190.359005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.359005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.359005 (E_RNA) where: Base-Base interactions energy: -77.548 where: short stacking energy: -60.756 Base-Backbone interact. energy: 3.139 local terms energy: -115.949960 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -748.422256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.422256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.422256 (E_RNA) where: Base-Base interactions energy: -510.774 where: short stacking energy: -227.867 Base-Backbone interact. energy: -0.416 local terms energy: -237.231574 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -69.816 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -715.859938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.859938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.859938 (E_RNA) where: Base-Base interactions energy: -499.685 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.265 local terms energy: -215.909337 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -670.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.265220 (E_RNA) where: Base-Base interactions energy: -461.691 where: short stacking energy: -196.688 Base-Backbone interact. energy: -2.295 local terms energy: -206.278861 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -640.603557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.603557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.603557 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -208.596 Base-Backbone interact. energy: 8.355 local terms energy: -210.551850 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -608.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502758 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -181.224 Base-Backbone interact. energy: -0.324 local terms energy: -204.285440 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -53.514 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -558.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300362 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.496 local terms energy: -183.514159 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -45.111 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -555.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519482 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -176.052 Base-Backbone interact. energy: -1.443 local terms energy: -171.978152 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -399.763155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763155 (E_RNA) where: Base-Base interactions energy: -244.044 where: short stacking energy: -106.497 Base-Backbone interact. energy: 0.438 local terms energy: -156.156456 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -364.600484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.600484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.600484 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.402 local terms energy: -144.480864 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -251.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.136965 (E_RNA) where: Base-Base interactions energy: -121.690 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.108 local terms energy: -129.338944 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -754.711708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.711708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.711708 (E_RNA) where: Base-Base interactions energy: -513.824 where: short stacking energy: -219.434 Base-Backbone interact. energy: -1.473 local terms energy: -239.414791 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -675.966563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.966563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.966563 (E_RNA) where: Base-Base interactions energy: -471.223 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.338 local terms energy: -204.405823 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -701.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.620019 (E_RNA) where: Base-Base interactions energy: -483.677 where: short stacking energy: -205.854 Base-Backbone interact. energy: -0.092 local terms energy: -217.851282 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -659.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.369078 (E_RNA) where: Base-Base interactions energy: -453.191 where: short stacking energy: -201.600 Base-Backbone interact. energy: 1.050 local terms energy: -207.227556 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -60.635 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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -613.112673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.112673 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -181.072 Base-Backbone interact. energy: 0.249 local terms energy: -175.761951 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -599.803218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803218 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -186.096 Base-Backbone interact. energy: -1.017 local terms energy: -206.527795 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -536.046272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046272 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -165.052 Base-Backbone interact. energy: 0.168 local terms energy: -182.869323 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.054 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -396.857699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.857699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.857699 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -102.178 Base-Backbone interact. energy: -1.271 local terms energy: -153.572734 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -378.397604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.397604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397604 (E_RNA) where: Base-Base interactions energy: -228.192 where: short stacking energy: -98.865 Base-Backbone interact. energy: -1.122 local terms energy: -149.083737 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.850 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -197.401293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.401293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.401293 (E_RNA) where: Base-Base interactions energy: -68.850 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.497 local terms energy: -128.053960 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -759.679355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.679355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.679355 (E_RNA) where: Base-Base interactions energy: -535.254 where: short stacking energy: -224.189 Base-Backbone interact. energy: -0.739 local terms energy: -223.686552 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -682.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.253389 (E_RNA) where: Base-Base interactions energy: -472.271 where: short stacking energy: -214.868 Base-Backbone interact. energy: -0.288 local terms energy: -209.694953 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -682.634607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.634607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.634607 (E_RNA) where: Base-Base interactions energy: -458.846 where: short stacking energy: -204.465 Base-Backbone interact. energy: -1.399 local terms energy: -222.389975 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -654.253150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.253150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.253150 (E_RNA) where: Base-Base interactions energy: -467.914 where: short stacking energy: -181.074 Base-Backbone interact. energy: -0.864 local terms energy: -185.474884 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -657.230808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.230808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.230808 (E_RNA) where: Base-Base interactions energy: -462.842 where: short stacking energy: -195.665 Base-Backbone interact. energy: -1.283 local terms energy: -193.106248 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -611.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669003 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -190.744 Base-Backbone interact. energy: -0.599 local terms energy: -209.272887 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -534.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664902 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -152.670 Base-Backbone interact. energy: -1.046 local terms energy: -174.402729 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -408.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177691 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -118.411 Base-Backbone interact. energy: 1.967 local terms energy: -155.626676 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -394.681677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.681677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.681677 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.287 local terms energy: -156.099807 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.666 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -194.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805504 (E_RNA) where: Base-Base interactions energy: -62.933 where: short stacking energy: -57.929 Base-Backbone interact. energy: -1.270 local terms energy: -130.601946 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -18.808 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -758.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.359840 (E_RNA) where: Base-Base interactions energy: -528.329 where: short stacking energy: -224.846 Base-Backbone interact. energy: -1.027 local terms energy: -229.003257 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -67.857 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -699.637588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.637588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.637588 (E_RNA) where: Base-Base interactions energy: -488.524 where: short stacking energy: -201.507 Base-Backbone interact. energy: -1.600 local terms energy: -209.513268 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -58.002 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -676.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.828438 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -211.278 Base-Backbone interact. energy: -0.368 local terms energy: -225.167632 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -666.443310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.443310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.443310 (E_RNA) where: Base-Base interactions energy: -456.234 where: short stacking energy: -195.654 Base-Backbone interact. energy: -0.274 local terms energy: -209.934880 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -54.140 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -627.896982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.896982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896982 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -175.018 Base-Backbone interact. energy: 2.709 local terms energy: -198.186260 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -561.547872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547872 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.809 local terms energy: -185.873281 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -591.861340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861340 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.711 local terms energy: -186.445097 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -375.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898935 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.966 local terms energy: -160.112182 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -17.918 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -372.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.990045 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -94.227 Base-Backbone interact. energy: -1.774 local terms energy: -143.405749 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -11.664 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -204.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637587 (E_RNA) where: Base-Base interactions energy: -72.819 where: short stacking energy: -42.626 Base-Backbone interact. energy: -0.207 local terms energy: -131.611246 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -728.435620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.435620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.435620 (E_RNA) where: Base-Base interactions energy: -492.246 where: short stacking energy: -220.696 Base-Backbone interact. energy: -0.282 local terms energy: -235.908524 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -732.085119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.085119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.085119 (E_RNA) where: Base-Base interactions energy: -505.711 where: short stacking energy: -212.984 Base-Backbone interact. energy: -0.632 local terms energy: -225.742880 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -66.239 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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -674.399300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.399300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.399300 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -200.185 Base-Backbone interact. energy: -0.563 local terms energy: -216.275870 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -674.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.523702 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.598 local terms energy: -214.954802 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -54.478 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -574.340068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340068 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -150.835 Base-Backbone interact. energy: -2.297 local terms energy: -200.283500 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -611.826862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.826862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826862 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.556 local terms energy: -198.848930 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.726 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -571.361089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361089 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -161.962 Base-Backbone interact. energy: -2.982 local terms energy: -196.911986 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -396.170667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.170667 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.508 local terms energy: -140.390093 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -385.994101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.994101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.994101 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -101.212 Base-Backbone interact. energy: -1.513 local terms energy: -153.334799 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.228 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -190.125891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.125891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.125891 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -51.700 Base-Backbone interact. energy: 2.054 local terms energy: -123.678039 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: 14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -716.793568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.793568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.793568 (E_RNA) where: Base-Base interactions energy: -489.904 where: short stacking energy: -207.707 Base-Backbone interact. energy: -0.209 local terms energy: -226.680947 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -734.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.167307 (E_RNA) where: Base-Base interactions energy: -501.738 where: short stacking energy: -219.110 Base-Backbone interact. energy: -1.040 local terms energy: -231.389155 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -688.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.235000 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -211.213 Base-Backbone interact. energy: -0.472 local terms energy: -221.318072 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -682.034459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.034459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.034459 (E_RNA) where: Base-Base interactions energy: -477.420 where: short stacking energy: -190.296 Base-Backbone interact. energy: -0.507 local terms energy: -204.108014 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -550.520791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520791 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.119 local terms energy: -180.836035 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -575.918413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918413 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -168.948 Base-Backbone interact. energy: -1.340 local terms energy: -180.785369 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -597.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304490 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -168.330 Base-Backbone interact. energy: -2.887 local terms energy: -181.036982 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -404.423924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.423924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.423924 (E_RNA) where: Base-Base interactions energy: -238.318 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.361 local terms energy: -165.745219 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -27.224 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -394.834361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834361 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -109.493 Base-Backbone interact. energy: 1.993 local terms energy: -159.602735 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -239.384746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.384746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.384746 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -73.659 Base-Backbone interact. energy: -0.348 local terms energy: -129.734166 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -729.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.419299 (E_RNA) where: Base-Base interactions energy: -502.465 where: short stacking energy: -225.638 Base-Backbone interact. energy: -0.729 local terms energy: -226.225247 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -64.817 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -707.169310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.169310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.169310 (E_RNA) where: Base-Base interactions energy: -482.600 where: short stacking energy: -207.069 Base-Backbone interact. energy: -0.645 local terms energy: -223.924166 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -709.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.792297 (E_RNA) where: Base-Base interactions energy: -488.963 where: short stacking energy: -206.415 Base-Backbone interact. energy: -0.217 local terms energy: -220.612352 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -664.423327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.423327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.423327 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -199.291 Base-Backbone interact. energy: 1.903 local terms energy: -218.675893 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -60.176 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -614.678844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.678844 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -183.085 Base-Backbone interact. energy: -0.048 local terms energy: -198.309583 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -55.926 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -536.294549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294549 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.173 local terms energy: -181.746601 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -585.733517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733517 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -174.176 Base-Backbone interact. energy: 0.329 local terms energy: -170.282362 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -47.929 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -389.023282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.023282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023282 (E_RNA) where: Base-Base interactions energy: -249.883 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.802 local terms energy: -138.338321 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -375.621340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.621340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.621340 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -111.851 Base-Backbone interact. energy: -1.360 local terms energy: -130.538230 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -16.442 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -182.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.763419 (E_RNA) where: Base-Base interactions energy: -65.809 where: short stacking energy: -60.583 Base-Backbone interact. energy: 0.749 local terms energy: -117.703249 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -729.013791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.013791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.013791 (E_RNA) where: Base-Base interactions energy: -489.923 where: short stacking energy: -222.583 Base-Backbone interact. energy: 0.682 local terms energy: -239.772478 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -719.650692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.650692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.650692 (E_RNA) where: Base-Base interactions energy: -500.182 where: short stacking energy: -224.578 Base-Backbone interact. energy: -0.046 local terms energy: -219.422601 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -702.713273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.713273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.713273 (E_RNA) where: Base-Base interactions energy: -481.535 where: short stacking energy: -215.191 Base-Backbone interact. energy: -0.957 local terms energy: -220.220846 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -58.369 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: 113 Temperature: 1.050000 Total energy: -665.248177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.248177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.248177 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -199.589 Base-Backbone interact. energy: -0.424 local terms energy: -224.811714 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -608.303789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.303789 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.210 local terms energy: -207.135732 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -596.059247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059247 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.379 local terms energy: -187.703322 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -532.507573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507573 (E_RNA) where: Base-Base interactions energy: -343.792 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.264 local terms energy: -188.451964 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -398.143551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.143551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.143551 (E_RNA) where: Base-Base interactions energy: -242.015 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.983 local terms energy: -155.145275 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -16.244 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -386.258830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.258830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.258830 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -106.167 Base-Backbone interact. energy: 1.071 local terms energy: -130.396842 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -201.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088530 (E_RNA) where: Base-Base interactions energy: -84.184 where: short stacking energy: -74.582 Base-Backbone interact. energy: 0.487 local terms energy: -117.391788 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.700 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -748.936622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.936622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.936622 (E_RNA) where: Base-Base interactions energy: -496.718 where: short stacking energy: -230.102 Base-Backbone interact. energy: -0.522 local terms energy: -251.696762 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -67.421 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -721.557650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.557650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.557650 (E_RNA) where: Base-Base interactions energy: -490.016 where: short stacking energy: -221.507 Base-Backbone interact. energy: -0.501 local terms energy: -231.040362 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -675.823042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.823042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.823042 (E_RNA) where: Base-Base interactions energy: -461.859 where: short stacking energy: -214.549 Base-Backbone interact. energy: -1.345 local terms energy: -212.619095 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -56.472 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -677.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.734233 (E_RNA) where: Base-Base interactions energy: -475.228 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.691 local terms energy: -201.815253 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -53.646 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -631.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.806054 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -183.212 Base-Backbone interact. energy: -0.405 local terms energy: -194.733778 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -615.478824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.478824 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -176.619 Base-Backbone interact. energy: -1.792 local terms energy: -203.217193 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -48.727 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -524.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627044 (E_RNA) where: Base-Base interactions energy: -365.561 where: short stacking energy: -158.302 Base-Backbone interact. energy: -1.906 local terms energy: -157.159825 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -37.797 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -361.081264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.081264 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -96.175 Base-Backbone interact. energy: 0.494 local terms energy: -138.397691 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -426.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350213 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.054 local terms energy: -155.196717 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -17.212 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -200.950251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.950251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950251 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -55.133 Base-Backbone interact. energy: -0.130 local terms energy: -135.016710 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -737.372974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.372974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.372974 (E_RNA) where: Base-Base interactions energy: -500.646 where: short stacking energy: -226.922 Base-Backbone interact. energy: -1.592 local terms energy: -235.135061 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -672.698606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.698606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.698606 (E_RNA) where: Base-Base interactions energy: -453.586 where: short stacking energy: -192.495 Base-Backbone interact. energy: -0.223 local terms energy: -218.890060 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -54.977 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -702.101141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.101141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.101141 (E_RNA) where: Base-Base interactions energy: -493.338 where: short stacking energy: -225.611 Base-Backbone interact. energy: -0.077 local terms energy: -208.685828 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -683.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.492511 (E_RNA) where: Base-Base interactions energy: -462.992 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.602 local terms energy: -219.899199 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -642.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.657019 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -182.388 Base-Backbone interact. energy: -1.367 local terms energy: -195.851945 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -603.565730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565730 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -187.751 Base-Backbone interact. energy: -1.265 local terms energy: -189.592989 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -561.870514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870514 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.695 local terms energy: -180.913287 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -417.714060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714060 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.674 local terms energy: -133.777838 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -381.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.831088 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -90.286 Base-Backbone interact. energy: 3.357 local terms energy: -166.255062 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -201.765884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.765884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.765884 (E_RNA) where: Base-Base interactions energy: -77.350 where: short stacking energy: -43.572 Base-Backbone interact. energy: -1.329 local terms energy: -123.086913 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: 5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -761.291786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.291786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291786 (E_RNA) where: Base-Base interactions energy: -522.697 where: short stacking energy: -231.040 Base-Backbone interact. energy: -1.161 local terms energy: -237.433212 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -69.049 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -678.153754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.153754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.153754 (E_RNA) where: Base-Base interactions energy: -465.837 where: short stacking energy: -194.674 Base-Backbone interact. energy: 0.112 local terms energy: -212.428413 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -58.817 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -714.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.844764 (E_RNA) where: Base-Base interactions energy: -490.434 where: short stacking energy: -201.401 Base-Backbone interact. energy: -0.271 local terms energy: -224.140021 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -58.598 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -676.974327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.974327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.974327 (E_RNA) where: Base-Base interactions energy: -466.645 where: short stacking energy: -205.639 Base-Backbone interact. energy: -0.314 local terms energy: -210.015636 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -661.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.028761 (E_RNA) where: Base-Base interactions energy: -458.059 where: short stacking energy: -194.690 Base-Backbone interact. energy: -0.033 local terms energy: -202.936807 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -62.260 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -609.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.828275 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -170.411 Base-Backbone interact. energy: -1.205 local terms energy: -189.314769 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -52.796 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -583.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841770 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.128 local terms energy: -178.431542 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -446.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.857587 (E_RNA) where: Base-Base interactions energy: -296.983 where: short stacking energy: -125.631 Base-Backbone interact. energy: -1.593 local terms energy: -148.281115 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -24.846 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -375.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.669718 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -104.186 Base-Backbone interact. energy: 0.824 local terms energy: -146.332912 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -205.718539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718539 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.549 local terms energy: -131.142197 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -736.558994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.558994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.558994 (E_RNA) where: Base-Base interactions energy: -510.413 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.487 local terms energy: -225.659276 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -725.331338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.331338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.331338 (E_RNA) where: Base-Base interactions energy: -506.408 where: short stacking energy: -206.879 Base-Backbone interact. energy: -2.043 local terms energy: -216.880947 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -668.669417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.669417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.669417 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -202.310 Base-Backbone interact. energy: -0.657 local terms energy: -220.527779 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -671.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.707094 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -205.790 Base-Backbone interact. energy: -0.218 local terms energy: -215.972052 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -676.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.499668 (E_RNA) where: Base-Base interactions energy: -469.849 where: short stacking energy: -202.799 Base-Backbone interact. energy: 1.589 local terms energy: -208.239841 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -61.490 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -604.688786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688786 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -168.183 Base-Backbone interact. energy: 0.094 local terms energy: -191.704372 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -572.097132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097132 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.525 local terms energy: -172.214687 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -433.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.962194 (E_RNA) where: Base-Base interactions energy: -285.585 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.725 local terms energy: -147.651812 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -372.502820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.502820 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.279 local terms energy: -140.495660 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -182.604419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.604419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.604419 (E_RNA) where: Base-Base interactions energy: -63.681 where: short stacking energy: -59.530 Base-Backbone interact. energy: 2.318 local terms energy: -121.242134 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: 7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -749.634330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.634330 (E_RNA) where: Base-Base interactions energy: -519.724 where: short stacking energy: -225.553 Base-Backbone interact. energy: -0.358 local terms energy: -229.551667 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -63.457 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -717.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.356385 (E_RNA) where: Base-Base interactions energy: -508.925 where: short stacking energy: -221.708 Base-Backbone interact. energy: 2.584 local terms energy: -211.015084 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -681.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.569394 (E_RNA) where: Base-Base interactions energy: -464.028 where: short stacking energy: -192.687 Base-Backbone interact. energy: -0.396 local terms energy: -217.144937 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -665.615839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.615839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.615839 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -197.114 Base-Backbone interact. energy: -0.706 local terms energy: -211.702894 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -667.056017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.056017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.056017 (E_RNA) where: Base-Base interactions energy: -452.575 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.516 local terms energy: -213.965013 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -585.208963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208963 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.658 local terms energy: -179.763646 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.455 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: 118 Temperature: 1.200000 Total energy: -562.444045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444045 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.311 local terms energy: -184.976994 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -418.830870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.830870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.830870 (E_RNA) where: Base-Base interactions energy: -263.215 where: short stacking energy: -127.299 Base-Backbone interact. energy: -1.430 local terms energy: -154.185781 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -380.069212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069212 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -119.000 Base-Backbone interact. energy: -1.095 local terms energy: -145.021973 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.203 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -197.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.890009 (E_RNA) where: Base-Base interactions energy: -75.378 where: short stacking energy: -47.207 Base-Backbone interact. energy: -1.799 local terms energy: -120.712909 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -735.245783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.245783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.245783 (E_RNA) where: Base-Base interactions energy: -500.615 where: short stacking energy: -224.477 Base-Backbone interact. energy: -2.226 local terms energy: -232.404016 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -693.321641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.321641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.321641 (E_RNA) where: Base-Base interactions energy: -464.098 where: short stacking energy: -203.185 Base-Backbone interact. energy: -0.257 local terms energy: -228.966100 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -62.008 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -696.375769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.375769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.375769 (E_RNA) where: Base-Base interactions energy: -476.767 where: short stacking energy: -209.130 Base-Backbone interact. energy: -0.666 local terms energy: -218.942552 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -681.581748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.581748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.581748 (E_RNA) where: Base-Base interactions energy: -460.557 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.171 local terms energy: -220.853397 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -66.956 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -652.285452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.285452 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -191.063 Base-Backbone interact. energy: -0.834 local terms energy: -208.596560 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -590.469595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469595 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -159.282 Base-Backbone interact. energy: 1.871 local terms energy: -181.070219 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -559.986842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986842 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.220 local terms energy: -177.558449 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -415.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.222339 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.849 local terms energy: -166.561203 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -23.813 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: 119 Temperature: 1.300000 Total energy: -374.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.867362 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -103.835 Base-Backbone interact. energy: -1.449 local terms energy: -146.298516 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -205.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.002880 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -47.034 Base-Backbone interact. energy: -2.037 local terms energy: -132.262265 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -719.494715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.494715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.494715 (E_RNA) where: Base-Base interactions energy: -483.312 where: short stacking energy: -205.952 Base-Backbone interact. energy: -1.062 local terms energy: -235.121199 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -68.224 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -718.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.756578 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -217.175 Base-Backbone interact. energy: -1.481 local terms energy: -228.574016 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -68.375 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -710.417637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.417637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.417637 (E_RNA) where: Base-Base interactions energy: -495.983 where: short stacking energy: -212.633 Base-Backbone interact. energy: -0.103 local terms energy: -214.331982 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -691.969775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.969775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.969775 (E_RNA) where: Base-Base interactions energy: -482.510 where: short stacking energy: -198.242 Base-Backbone interact. energy: -0.204 local terms energy: -209.255667 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -66.910 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -627.468915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.468915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.468915 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.159 local terms energy: -200.711141 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -638.965249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.965249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.965249 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.221 local terms energy: -202.262524 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -548.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886027 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.923 local terms energy: -180.160474 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -407.506398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.506398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.506398 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.610 local terms energy: -159.743371 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -410.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.404185 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -116.868 Base-Backbone interact. energy: -1.192 local terms energy: -138.819084 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -201.755851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.755851 (E_RNA) where: Base-Base interactions energy: -85.671 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.064 local terms energy: -116.020643 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -711.132855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.132855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.132855 (E_RNA) where: Base-Base interactions energy: -476.678 where: short stacking energy: -209.267 Base-Backbone interact. energy: -0.434 local terms energy: -234.020925 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -63.850 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -734.931412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.931412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.931412 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -223.410 Base-Backbone interact. energy: 1.765 local terms energy: -236.149423 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -719.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.842944 (E_RNA) where: Base-Base interactions energy: -489.867 where: short stacking energy: -210.498 Base-Backbone interact. energy: -1.425 local terms energy: -228.551315 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -689.748487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.748487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.748487 (E_RNA) where: Base-Base interactions energy: -457.524 where: short stacking energy: -197.431 Base-Backbone interact. energy: -1.259 local terms energy: -230.965045 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -631.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.105251 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -181.662 Base-Backbone interact. energy: -1.247 local terms energy: -196.833050 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -552.022742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022742 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.115 local terms energy: -176.345813 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -544.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906666 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.185 local terms energy: -178.281953 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.196 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: 121 Temperature: 1.250000 Total energy: -367.672894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.672894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.672894 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -96.224 Base-Backbone interact. energy: 2.210 local terms energy: -133.427804 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -376.196099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.196099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.196099 (E_RNA) where: Base-Base interactions energy: -227.263 where: short stacking energy: -109.550 Base-Backbone interact. energy: 0.978 local terms energy: -149.910235 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -24.525 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -198.757719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.757719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.757719 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -57.296 Base-Backbone interact. energy: 0.860 local terms energy: -129.152771 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -736.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.588711 (E_RNA) where: Base-Base interactions energy: -521.619 where: short stacking energy: -218.008 Base-Backbone interact. energy: -0.512 local terms energy: -214.457378 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -63.606 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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -695.589924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.589924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.589924 (E_RNA) where: Base-Base interactions energy: -479.874 where: short stacking energy: -192.581 Base-Backbone interact. energy: 0.333 local terms energy: -216.048815 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -56.402 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -693.042708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.042708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.042708 (E_RNA) where: Base-Base interactions energy: -464.400 where: short stacking energy: -195.256 Base-Backbone interact. energy: -0.388 local terms energy: -228.254357 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -693.969213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.969213 (E_RNA) where: Base-Base interactions energy: -467.263 where: short stacking energy: -211.178 Base-Backbone interact. energy: -0.830 local terms energy: -225.875736 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -630.666804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.666804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666804 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -190.623 Base-Backbone interact. energy: -0.696 local terms energy: -201.554300 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -52.892 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -568.711839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711839 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.197 local terms energy: -188.985627 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -562.531058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531058 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.426 local terms energy: -184.704342 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -406.965181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.965181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965181 (E_RNA) where: Base-Base interactions energy: -247.750 where: short stacking energy: -116.162 Base-Backbone interact. energy: -1.735 local terms energy: -157.480841 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -293.515863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.515863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.515863 (E_RNA) where: Base-Base interactions energy: -151.968 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.887 local terms energy: -140.660852 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -29.985 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -198.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.640516 (E_RNA) where: Base-Base interactions energy: -76.640 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.150 local terms energy: -121.850959 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: 4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -740.598101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.598101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.598101 (E_RNA) where: Base-Base interactions energy: -517.623 where: short stacking energy: -211.652 Base-Backbone interact. energy: -2.441 local terms energy: -220.534578 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -724.888886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.888886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.888886 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -221.794 Base-Backbone interact. energy: -0.871 local terms energy: -224.939934 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -681.140795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.140795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.140795 (E_RNA) where: Base-Base interactions energy: -469.385 where: short stacking energy: -201.242 Base-Backbone interact. energy: -1.632 local terms energy: -210.124212 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -693.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.440240 (E_RNA) where: Base-Base interactions energy: -473.144 where: short stacking energy: -205.387 Base-Backbone interact. energy: -0.782 local terms energy: -219.514180 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -59.384 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -648.679061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.679061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.679061 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -187.049 Base-Backbone interact. energy: -0.063 local terms energy: -202.593058 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -546.715828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715828 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.358 local terms energy: -173.350146 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -560.339581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339581 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -164.951 Base-Backbone interact. energy: -1.815 local terms energy: -188.826263 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -43.205 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -391.990182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990182 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -99.417 Base-Backbone interact. energy: -1.385 local terms energy: -145.113261 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -302.164963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.164963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164963 (E_RNA) where: Base-Base interactions energy: -162.630 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.037 local terms energy: -139.498004 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -200.900077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900077 (E_RNA) where: Base-Base interactions energy: -87.716 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.311 local terms energy: -112.872625 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -742.308971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.308971 (E_RNA) where: Base-Base interactions energy: -511.783 where: short stacking energy: -223.899 Base-Backbone interact. energy: -1.323 local terms energy: -229.203433 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -713.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.675557 (E_RNA) where: Base-Base interactions energy: -488.650 where: short stacking energy: -214.557 Base-Backbone interact. energy: -0.209 local terms energy: -224.816334 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -681.368350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.368350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.368350 (E_RNA) where: Base-Base interactions energy: -470.945 where: short stacking energy: -192.226 Base-Backbone interact. energy: -1.022 local terms energy: -209.400663 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -699.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.662470 (E_RNA) where: Base-Base interactions energy: -486.977 where: short stacking energy: -217.312 Base-Backbone interact. energy: 0.894 local terms energy: -213.579667 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -61.186 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -648.916050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.916050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.916050 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -178.665 Base-Backbone interact. energy: -0.334 local terms energy: -208.191093 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -54.507 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -577.075148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075148 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.514 local terms energy: -178.894204 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -493.786430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786430 (E_RNA) where: Base-Base interactions energy: -326.086 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.996 local terms energy: -166.703833 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -38.485 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -404.140303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.140303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.140303 (E_RNA) where: Base-Base interactions energy: -232.903 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.438 local terms energy: -170.799032 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -29.404 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -324.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.965451 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -100.262 Base-Backbone interact. energy: -1.217 local terms energy: -149.162632 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.325 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -191.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.913019 (E_RNA) where: Base-Base interactions energy: -83.840 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.993 local terms energy: -107.080920 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -729.453497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.453497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.453497 (E_RNA) where: Base-Base interactions energy: -493.958 where: short stacking energy: -214.514 Base-Backbone interact. energy: -0.839 local terms energy: -234.656842 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -713.764330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.764330 (E_RNA) where: Base-Base interactions energy: -483.988 where: short stacking energy: -196.225 Base-Backbone interact. energy: -0.783 local terms energy: -228.993000 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -60.885 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -667.133951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.133951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.133951 (E_RNA) where: Base-Base interactions energy: -459.457 where: short stacking energy: -198.377 Base-Backbone interact. energy: -2.095 local terms energy: -205.581596 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -57.527 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -656.044678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.044678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.044678 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -196.247 Base-Backbone interact. energy: -1.110 local terms energy: -203.195316 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -685.928980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.928980 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -209.030 Base-Backbone interact. energy: 0.122 local terms energy: -208.173827 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -59.429 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -577.025314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.025314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025314 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -159.350 Base-Backbone interact. energy: -1.777 local terms energy: -181.316244 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -43.392 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -494.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593615 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.116 local terms energy: -179.424907 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -397.110716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.110716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110716 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -102.851 Base-Backbone interact. energy: -1.320 local terms energy: -152.895320 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.037 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: 125 Temperature: 1.300000 Total energy: -302.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.057555 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -74.933 Base-Backbone interact. energy: -0.471 local terms energy: -148.053649 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -4.954 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -189.408369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408369 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -69.734 Base-Backbone interact. energy: 0.497 local terms energy: -113.903785 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -726.719453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.719453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.719453 (E_RNA) where: Base-Base interactions energy: -493.916 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.460 local terms energy: -232.343525 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -723.919406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.919406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.919406 (E_RNA) where: Base-Base interactions energy: -487.748 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.464 local terms energy: -235.708086 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -669.171158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171158 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.051 local terms energy: -211.097788 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -670.409101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.409101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.409101 (E_RNA) where: Base-Base interactions energy: -464.309 where: short stacking energy: -192.709 Base-Backbone interact. energy: -1.730 local terms energy: -204.370274 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -57.355 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -687.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.759797 (E_RNA) where: Base-Base interactions energy: -464.317 where: short stacking energy: -208.063 Base-Backbone interact. energy: -0.374 local terms energy: -223.069043 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -67.200 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: 126 Temperature: 1.150000 Total energy: -561.897720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897720 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -160.829 Base-Backbone interact. energy: 0.305 local terms energy: -171.336029 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -39.173 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.616104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.616104 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.542 local terms energy: -168.710796 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -399.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.570338 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.670 local terms energy: -158.031772 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -20.110 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -288.895501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.895501 (E_RNA) where: Base-Base interactions energy: -143.223 where: short stacking energy: -86.282 Base-Backbone interact. energy: 1.371 local terms energy: -147.043528 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -220.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.737789 (E_RNA) where: Base-Base interactions energy: -91.460 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.099 local terms energy: -129.179349 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -741.464258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.464258 (E_RNA) where: Base-Base interactions energy: -504.503 where: short stacking energy: -212.307 Base-Backbone interact. energy: 0.636 local terms energy: -237.597522 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -62.050 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -712.158571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.158571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.158571 (E_RNA) where: Base-Base interactions energy: -482.509 where: short stacking energy: -209.484 Base-Backbone interact. energy: 0.739 local terms energy: -230.389161 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -60.550 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -711.819213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.819213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.819213 (E_RNA) where: Base-Base interactions energy: -502.651 where: short stacking energy: -223.355 Base-Backbone interact. energy: 1.115 local terms energy: -210.283225 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -690.170317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.170317 (E_RNA) where: Base-Base interactions energy: -468.130 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.027 local terms energy: -222.014005 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -63.124 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -637.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530763 (E_RNA) where: Base-Base interactions energy: -450.052 where: short stacking energy: -203.888 Base-Backbone interact. energy: -0.656 local terms energy: -186.822847 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -59.722 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.764808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.764808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764808 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -178.733 Base-Backbone interact. energy: 0.189 local terms energy: -183.641897 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -44.072 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -491.399403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.399403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.399403 (E_RNA) where: Base-Base interactions energy: -319.473 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.597 local terms energy: -171.329123 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -405.270392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.270392 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.110 local terms energy: -152.584737 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.767 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -295.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248732 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.691 local terms energy: -132.609990 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -196.619453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.619453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.619453 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -57.198 Base-Backbone interact. energy: 0.140 local terms energy: -132.732595 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -741.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.156076 (E_RNA) where: Base-Base interactions energy: -513.761 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.428 local terms energy: -226.967795 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -686.101704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.101704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.101704 (E_RNA) where: Base-Base interactions energy: -460.920 where: short stacking energy: -180.144 Base-Backbone interact. energy: 3.299 local terms energy: -228.479995 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -699.819323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.819323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.819323 (E_RNA) where: Base-Base interactions energy: -484.946 where: short stacking energy: -210.208 Base-Backbone interact. energy: -2.300 local terms energy: -212.573606 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -59.180 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -703.362612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.362612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.362612 (E_RNA) where: Base-Base interactions energy: -483.622 where: short stacking energy: -213.862 Base-Backbone interact. energy: -0.376 local terms energy: -219.364960 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -69.051 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -616.170798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.170798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.170798 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.304 local terms energy: -197.827445 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -593.979216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979216 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -169.124 Base-Backbone interact. energy: -1.087 local terms energy: -180.743163 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -43.402 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -457.104873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.104873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104873 (E_RNA) where: Base-Base interactions energy: -293.675 where: short stacking energy: -139.889 Base-Backbone interact. energy: 0.274 local terms energy: -163.703733 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -380.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418173 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.846 local terms energy: -150.060426 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -12.942 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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -279.955994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.955994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.955994 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.196 local terms energy: -115.266185 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -196.403859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.403859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.403859 (E_RNA) where: Base-Base interactions energy: -75.214 where: short stacking energy: -73.048 Base-Backbone interact. energy: -1.726 local terms energy: -119.463800 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -24.579 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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -735.907822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.907822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.907822 (E_RNA) where: Base-Base interactions energy: -502.696 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.386 local terms energy: -232.825326 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -63.230 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -720.781225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.781225 (E_RNA) where: Base-Base interactions energy: -489.735 where: short stacking energy: -213.945 Base-Backbone interact. energy: -0.953 local terms energy: -230.093856 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -61.313 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -683.056738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.056738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.056738 (E_RNA) where: Base-Base interactions energy: -471.614 where: short stacking energy: -183.937 Base-Backbone interact. energy: 0.048 local terms energy: -211.490370 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -691.802582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.802582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.802582 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -199.852 Base-Backbone interact. energy: -0.109 local terms energy: -222.592844 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -620.792472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.792472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.792472 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.730 local terms energy: -180.542320 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -601.470648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470648 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -178.640 Base-Backbone interact. energy: 0.308 local terms energy: -189.588227 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -494.832848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.832848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832848 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -158.883 Base-Backbone interact. energy: -1.087 local terms energy: -168.346468 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.907 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -385.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.549764 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -102.749 Base-Backbone interact. energy: 3.006 local terms energy: -138.756818 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -291.606725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.606725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.606725 (E_RNA) where: Base-Base interactions energy: -161.974 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.914 local terms energy: -128.718580 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -195.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109818 (E_RNA) where: Base-Base interactions energy: -79.583 where: short stacking energy: -60.325 Base-Backbone interact. energy: 0.128 local terms energy: -115.654875 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -736.043759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.043759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.043759 (E_RNA) where: Base-Base interactions energy: -506.598 where: short stacking energy: -203.994 Base-Backbone interact. energy: -0.328 local terms energy: -229.117524 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -732.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.522749 (E_RNA) where: Base-Base interactions energy: -496.662 where: short stacking energy: -221.078 Base-Backbone interact. energy: -1.705 local terms energy: -234.155611 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -713.300547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.300547 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -218.845 Base-Backbone interact. energy: -0.702 local terms energy: -226.760901 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -64.366 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: 130 Temperature: 1.050000 Total energy: -667.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.864619 (E_RNA) where: Base-Base interactions energy: -459.449 where: short stacking energy: -196.148 Base-Backbone interact. energy: -1.664 local terms energy: -206.751494 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -617.854103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.854103 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -176.522 Base-Backbone interact. energy: -1.199 local terms energy: -204.981670 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -47.772 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -617.598228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.598228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.598228 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.808 local terms energy: -195.463468 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -403.708527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.708527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708527 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.300 local terms energy: -164.594547 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -457.540999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.540999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.540999 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.551 local terms energy: -164.271052 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -231.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.316148 (E_RNA) where: Base-Base interactions energy: -96.634 where: short stacking energy: -68.668 Base-Backbone interact. energy: 2.114 local terms energy: -136.795506 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -8.243 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: 130 Temperature: 1.350000 Total energy: -303.580676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.580676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.580676 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -84.357 Base-Backbone interact. energy: -1.408 local terms energy: -148.192167 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -717.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.175090 (E_RNA) where: Base-Base interactions energy: -491.985 where: short stacking energy: -196.245 Base-Backbone interact. energy: -1.205 local terms energy: -223.985099 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -722.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.539911 (E_RNA) where: Base-Base interactions energy: -497.192 where: short stacking energy: -225.808 Base-Backbone interact. energy: -0.157 local terms energy: -225.190565 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -722.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.493343 (E_RNA) where: Base-Base interactions energy: -497.711 where: short stacking energy: -212.370 Base-Backbone interact. energy: -0.330 local terms energy: -224.452200 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -669.414043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.414043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.414043 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -199.371 Base-Backbone interact. energy: -0.614 local terms energy: -185.043959 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.564 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -639.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502684 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -190.782 Base-Backbone interact. energy: -0.171 local terms energy: -211.158662 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -596.897962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897962 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -170.900 Base-Backbone interact. energy: -2.058 local terms energy: -183.257721 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -41.788 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -427.353462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.353462 (E_RNA) where: Base-Base interactions energy: -252.060 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.905 local terms energy: -174.388167 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -377.162028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.162028 (E_RNA) where: Base-Base interactions energy: -216.232 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.161 local terms energy: -160.769018 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -26.645 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: 131 Temperature: 1.300000 Total energy: -313.898174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.898174 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -94.817 Base-Backbone interact. energy: -1.382 local terms energy: -141.938234 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -284.833899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.833899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.833899 (E_RNA) where: Base-Base interactions energy: -150.017 where: short stacking energy: -83.886 Base-Backbone interact. energy: 2.454 local terms energy: -137.271075 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -709.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.884443 (E_RNA) where: Base-Base interactions energy: -475.727 where: short stacking energy: -205.295 Base-Backbone interact. energy: -0.319 local terms energy: -233.838141 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -64.017 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -723.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.263852 (E_RNA) where: Base-Base interactions energy: -496.541 where: short stacking energy: -202.653 Base-Backbone interact. energy: -0.442 local terms energy: -226.280266 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -689.372705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.372705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.372705 (E_RNA) where: Base-Base interactions energy: -482.068 where: short stacking energy: -190.400 Base-Backbone interact. energy: -1.061 local terms energy: -206.243101 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -696.152317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.152317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.152317 (E_RNA) where: Base-Base interactions energy: -474.012 where: short stacking energy: -190.332 Base-Backbone interact. energy: -1.144 local terms energy: -220.996271 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -60.246 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -619.104535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.104535 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.194 local terms energy: -185.851317 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -43.959 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -612.367681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367681 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -189.548 Base-Backbone interact. energy: -0.816 local terms energy: -197.708786 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -411.948003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.948003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.948003 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.951 local terms energy: -144.395285 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -23.133 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -390.764866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764866 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -126.529 Base-Backbone interact. energy: 1.240 local terms energy: -149.754833 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -324.900487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.900487 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -74.381 Base-Backbone interact. energy: -1.304 local terms energy: -146.663776 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -19.494 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -281.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.186673 (E_RNA) where: Base-Base interactions energy: -139.265 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.245 local terms energy: -141.677188 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -727.150695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.150695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.150695 (E_RNA) where: Base-Base interactions energy: -496.898 where: short stacking energy: -226.102 Base-Backbone interact. energy: -1.473 local terms energy: -228.779583 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -62.272 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -701.509889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.509889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.509889 (E_RNA) where: Base-Base interactions energy: -484.250 where: short stacking energy: -228.212 Base-Backbone interact. energy: -0.251 local terms energy: -217.008040 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -58.618 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -699.141421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.141421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.141421 (E_RNA) where: Base-Base interactions energy: -490.817 where: short stacking energy: -212.563 Base-Backbone interact. energy: -0.864 local terms energy: -207.460473 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -55.359 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -645.342107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.342107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.342107 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -200.372 Base-Backbone interact. energy: -0.963 local terms energy: -201.587259 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -52.671 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -666.727032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.727032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.727032 (E_RNA) where: Base-Base interactions energy: -471.140 where: short stacking energy: -197.415 Base-Backbone interact. energy: -0.939 local terms energy: -194.648559 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -52.932 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -606.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064741 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -180.629 Base-Backbone interact. energy: -1.405 local terms energy: -183.813878 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -404.853366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.853366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.853366 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -114.826 Base-Backbone interact. energy: 1.138 local terms energy: -161.563531 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -24.554 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -362.749838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.749838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.749838 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -121.491 Base-Backbone interact. energy: -1.332 local terms energy: -144.994224 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -16.843 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: 133 Temperature: 1.300000 Total energy: -378.702275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.702275 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -118.217 Base-Backbone interact. energy: 1.297 local terms energy: -135.141762 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -270.165781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.165781 (E_RNA) where: Base-Base interactions energy: -158.137 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.668 local terms energy: -111.360722 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -11.483 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -719.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.613131 (E_RNA) where: Base-Base interactions energy: -500.876 where: short stacking energy: -205.643 Base-Backbone interact. energy: 0.202 local terms energy: -218.939730 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -702.405829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.405829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.405829 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -214.386 Base-Backbone interact. energy: -1.494 local terms energy: -214.168076 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -711.407807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.407807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.407807 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.183 local terms energy: -235.869635 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -62.520 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -639.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.620005 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -183.349 Base-Backbone interact. energy: -0.926 local terms energy: -201.743812 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -48.999 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -671.412799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.412799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.412799 (E_RNA) where: Base-Base interactions energy: -462.286 where: short stacking energy: -189.130 Base-Backbone interact. energy: -1.260 local terms energy: -207.867175 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -610.588028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.588028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588028 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -177.672 Base-Backbone interact. energy: 0.640 local terms energy: -177.683468 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -404.192292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.192292 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -122.144 Base-Backbone interact. energy: 0.505 local terms energy: -158.601155 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -27.285 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -340.609828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.609828 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -98.228 Base-Backbone interact. energy: 1.914 local terms energy: -149.202320 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -370.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.514341 (E_RNA) where: Base-Base interactions energy: -225.740 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.342 local terms energy: -144.431518 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -302.742087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.742087 (E_RNA) where: Base-Base interactions energy: -156.805 where: short stacking energy: -78.318 Base-Backbone interact. energy: -1.188 local terms energy: -144.748888 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -725.688949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.688949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.688949 (E_RNA) where: Base-Base interactions energy: -490.276 where: short stacking energy: -221.053 Base-Backbone interact. energy: -0.690 local terms energy: -234.723295 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -65.985 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -725.855573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.855573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.855573 (E_RNA) where: Base-Base interactions energy: -503.088 where: short stacking energy: -210.077 Base-Backbone interact. energy: -0.084 local terms energy: -222.683537 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -689.046801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.046801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.046801 (E_RNA) where: Base-Base interactions energy: -484.439 where: short stacking energy: -190.495 Base-Backbone interact. energy: -0.619 local terms energy: -203.989405 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -682.157813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.157813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.157813 (E_RNA) where: Base-Base interactions energy: -468.911 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.169 local terms energy: -213.077664 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -57.670 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -618.944623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944623 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.924 local terms energy: -197.701509 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -51.673 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -621.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876911 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -188.926 Base-Backbone interact. energy: -0.374 local terms energy: -182.715215 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -409.480205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.480205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.480205 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -127.614 Base-Backbone interact. energy: 2.204 local terms energy: -153.959519 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -357.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.968103 (E_RNA) where: Base-Base interactions energy: -223.637 where: short stacking energy: -100.828 Base-Backbone interact. energy: -0.694 local terms energy: -133.637015 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.762 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -367.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293802 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -93.472 Base-Backbone interact. energy: 2.470 local terms energy: -151.067213 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -291.609450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.609450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.609450 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.488 local terms energy: -142.405783 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -21.613 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -741.800749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.800749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.800749 (E_RNA) where: Base-Base interactions energy: -508.297 where: short stacking energy: -223.697 Base-Backbone interact. energy: -0.419 local terms energy: -233.084793 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -722.549965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.549965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.549965 (E_RNA) where: Base-Base interactions energy: -483.484 where: short stacking energy: -221.919 Base-Backbone interact. energy: -1.062 local terms energy: -238.003763 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -703.392749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.392749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.392749 (E_RNA) where: Base-Base interactions energy: -483.501 where: short stacking energy: -220.684 Base-Backbone interact. energy: 1.030 local terms energy: -220.921463 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -683.605987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.605987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605987 (E_RNA) where: Base-Base interactions energy: -468.963 where: short stacking energy: -202.272 Base-Backbone interact. energy: 4.818 local terms energy: -219.461256 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -601.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513459 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.772 local terms energy: -192.737373 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -604.575557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575557 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -167.712 Base-Backbone interact. energy: -1.430 local terms energy: -187.020111 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -457.140685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140685 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.306 local terms energy: -178.584956 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -432.319542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.319542 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.212 local terms energy: -172.336917 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -33.626 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -354.425389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425389 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -93.708 Base-Backbone interact. energy: 0.674 local terms energy: -135.782283 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -13.351 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -255.398732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.398732 (E_RNA) where: Base-Base interactions energy: -133.620 where: short stacking energy: -68.426 Base-Backbone interact. energy: 3.211 local terms energy: -124.989432 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -732.282508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.282508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.282508 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -219.096 Base-Backbone interact. energy: -0.894 local terms energy: -222.688323 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -730.962784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.962784 (E_RNA) where: Base-Base interactions energy: -497.804 where: short stacking energy: -211.139 Base-Backbone interact. energy: -0.582 local terms energy: -232.576293 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -58.780 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -683.872262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.872262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.872262 (E_RNA) where: Base-Base interactions energy: -470.549 where: short stacking energy: -195.664 Base-Backbone interact. energy: -0.069 local terms energy: -213.254616 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -55.551 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -682.445393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.445393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.445393 (E_RNA) where: Base-Base interactions energy: -481.650 where: short stacking energy: -209.780 Base-Backbone interact. energy: -0.401 local terms energy: -200.394435 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -635.504623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.504623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.504623 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -177.964 Base-Backbone interact. energy: -1.054 local terms energy: -190.041592 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.385 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -605.911989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.911989 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -172.675 Base-Backbone interact. energy: 2.578 local terms energy: -187.306473 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -48.920 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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -414.496482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.496482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.496482 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.994 local terms energy: -167.063724 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -25.559 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -426.605718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.605718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.605718 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -133.389 Base-Backbone interact. energy: 0.376 local terms energy: -147.600802 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.237 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: 137 Temperature: 1.300000 Total energy: -359.578114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.578114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.578114 (E_RNA) where: Base-Base interactions energy: -229.150 where: short stacking energy: -98.292 Base-Backbone interact. energy: 0.524 local terms energy: -130.952275 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -274.684423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.684423 (E_RNA) where: Base-Base interactions energy: -149.822 where: short stacking energy: -94.346 Base-Backbone interact. energy: 1.790 local terms energy: -126.653022 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -731.611023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.611023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.611023 (E_RNA) where: Base-Base interactions energy: -491.546 where: short stacking energy: -222.082 Base-Backbone interact. energy: -1.058 local terms energy: -239.006645 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -734.154804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154804 (E_RNA) where: Base-Base interactions energy: -489.799 where: short stacking energy: -214.030 Base-Backbone interact. energy: -0.912 local terms energy: -243.443674 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -66.874 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -717.080517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.080517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.080517 (E_RNA) where: Base-Base interactions energy: -493.798 where: short stacking energy: -218.887 Base-Backbone interact. energy: -1.166 local terms energy: -222.116634 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -687.773159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.773159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.773159 (E_RNA) where: Base-Base interactions energy: -480.875 where: short stacking energy: -212.137 Base-Backbone interact. energy: 0.305 local terms energy: -207.203557 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -653.149436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.149436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.149436 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -192.367 Base-Backbone interact. energy: -1.105 local terms energy: -199.421851 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -612.222020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.222020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222020 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.507 local terms energy: -189.951034 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -440.742946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.742946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.742946 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.181 local terms energy: -171.150399 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -418.253714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.253714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.253714 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -122.587 Base-Backbone interact. energy: 0.751 local terms energy: -151.263920 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -25.923 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -362.008352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.008352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.008352 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.402 local terms energy: -144.571475 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -29.399 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -292.816549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.816549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.816549 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -67.763 Base-Backbone interact. energy: -0.482 local terms energy: -122.021744 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -4.306 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -738.957713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.957713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.957713 (E_RNA) where: Base-Base interactions energy: -505.428 where: short stacking energy: -222.598 Base-Backbone interact. energy: 0.189 local terms energy: -233.718344 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -725.205458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.205458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.205458 (E_RNA) where: Base-Base interactions energy: -512.386 where: short stacking energy: -227.911 Base-Backbone interact. energy: 2.974 local terms energy: -215.793201 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -723.732836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.732836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.732836 (E_RNA) where: Base-Base interactions energy: -491.460 where: short stacking energy: -215.326 Base-Backbone interact. energy: -0.292 local terms energy: -231.980724 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -687.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.392202 (E_RNA) where: Base-Base interactions energy: -479.595 where: short stacking energy: -199.941 Base-Backbone interact. energy: -0.747 local terms energy: -207.050393 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -61.049 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -649.019999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.019999 (E_RNA) where: Base-Base interactions energy: -472.388 where: short stacking energy: -187.859 Base-Backbone interact. energy: -0.998 local terms energy: -175.633869 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.293 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: 139 Temperature: 1.150000 Total energy: -596.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297271 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.301 local terms energy: -190.925316 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -456.191622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.191622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.191622 (E_RNA) where: Base-Base interactions energy: -279.830 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.344 local terms energy: -176.016891 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.880 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -438.813918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.813918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.813918 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -111.105 Base-Backbone interact. energy: -1.288 local terms energy: -164.225511 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -409.830583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.830583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.830583 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.965 local terms energy: -141.561657 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -310.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114707 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.569 local terms energy: -134.804713 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -737.428398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.428398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.428398 (E_RNA) where: Base-Base interactions energy: -509.820 where: short stacking energy: -225.889 Base-Backbone interact. energy: 0.362 local terms energy: -227.970414 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -708.145461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.145461 (E_RNA) where: Base-Base interactions energy: -481.466 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.572 local terms energy: -226.107671 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -62.111 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -716.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.197819 (E_RNA) where: Base-Base interactions energy: -485.491 where: short stacking energy: -203.654 Base-Backbone interact. energy: -1.615 local terms energy: -229.091678 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -704.866038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.866038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.866038 (E_RNA) where: Base-Base interactions energy: -479.764 where: short stacking energy: -202.853 Base-Backbone interact. energy: -1.067 local terms energy: -224.034983 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -63.654 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: 140 Temperature: 1.100000 Total energy: -661.238818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.238818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.238818 (E_RNA) where: Base-Base interactions energy: -457.554 where: short stacking energy: -180.284 Base-Backbone interact. energy: -0.624 local terms energy: -203.060425 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -601.312930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312930 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -182.441 Base-Backbone interact. energy: -0.097 local terms energy: -174.083096 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -437.545463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.545463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.545463 (E_RNA) where: Base-Base interactions energy: -262.761 where: short stacking energy: -122.295 Base-Backbone interact. energy: -1.043 local terms energy: -173.741750 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -454.655906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.655906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.655906 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -125.147 Base-Backbone interact. energy: 0.416 local terms energy: -148.225261 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -406.822963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.822963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.822963 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -109.278 Base-Backbone interact. energy: -1.117 local terms energy: -156.361463 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.568 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -287.490640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.490640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.490640 (E_RNA) where: Base-Base interactions energy: -155.881 where: short stacking energy: -95.811 Base-Backbone interact. energy: 1.130 local terms energy: -132.738876 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -744.071674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.071674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.071674 (E_RNA) where: Base-Base interactions energy: -515.980 where: short stacking energy: -220.788 Base-Backbone interact. energy: -0.515 local terms energy: -227.576650 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -712.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.124958 (E_RNA) where: Base-Base interactions energy: -487.563 where: short stacking energy: -213.490 Base-Backbone interact. energy: -0.991 local terms energy: -223.570922 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -716.919299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.919299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.919299 (E_RNA) where: Base-Base interactions energy: -500.480 where: short stacking energy: -229.275 Base-Backbone interact. energy: -0.516 local terms energy: -215.923592 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -683.768506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.768506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.768506 (E_RNA) where: Base-Base interactions energy: -466.614 where: short stacking energy: -198.314 Base-Backbone interact. energy: 0.377 local terms energy: -217.531603 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -59.822 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -652.241398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.241398 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -192.343 Base-Backbone interact. energy: -1.138 local terms energy: -213.725462 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -584.275865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275865 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.652 local terms energy: -183.856830 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -40.921 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -424.078433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.078433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.078433 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -118.451 Base-Backbone interact. energy: -0.483 local terms energy: -163.890992 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -16.408 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.000740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000740 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.509 local terms energy: -157.871509 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -386.095878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095878 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -101.320 Base-Backbone interact. energy: 2.846 local terms energy: -155.339852 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -249.115461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.115461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.115461 (E_RNA) where: Base-Base interactions energy: -134.235 where: short stacking energy: -66.551 Base-Backbone interact. energy: -1.732 local terms energy: -113.147762 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -744.689472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.689472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.689472 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -219.648 Base-Backbone interact. energy: -0.865 local terms energy: -227.309524 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -64.802 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -735.341631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.341631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.341631 (E_RNA) where: Base-Base interactions energy: -507.004 where: short stacking energy: -213.844 Base-Backbone interact. energy: -0.122 local terms energy: -228.215771 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -66.704 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -722.765845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.765845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.765845 (E_RNA) where: Base-Base interactions energy: -491.464 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.435 local terms energy: -230.866610 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -63.151 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -706.756741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.756741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756741 (E_RNA) where: Base-Base interactions energy: -496.692 where: short stacking energy: -229.966 Base-Backbone interact. energy: -0.579 local terms energy: -209.485127 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -60.564 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -639.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.614015 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.357 local terms energy: -200.687501 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489738 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -150.779 Base-Backbone interact. energy: -1.399 local terms energy: -163.509100 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -495.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.489748 (E_RNA) where: Base-Base interactions energy: -323.313 where: short stacking energy: -147.033 Base-Backbone interact. energy: -1.559 local terms energy: -170.616808 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.384 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -428.354736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.354736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.354736 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -122.629 Base-Backbone interact. energy: -0.024 local terms energy: -160.720202 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -364.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934006 (E_RNA) where: Base-Base interactions energy: -221.436 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.115 local terms energy: -143.383534 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -285.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807203 (E_RNA) where: Base-Base interactions energy: -142.484 where: short stacking energy: -82.179 Base-Backbone interact. energy: 3.559 local terms energy: -146.882720 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -747.396255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.396255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.396255 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -235.962 Base-Backbone interact. energy: 0.762 local terms energy: -226.922170 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -69.758 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -749.969128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.969128 (E_RNA) where: Base-Base interactions energy: -523.634 where: short stacking energy: -222.807 Base-Backbone interact. energy: -0.575 local terms energy: -225.760341 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -722.889622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.889622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.889622 (E_RNA) where: Base-Base interactions energy: -500.548 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.820 local terms energy: -221.522017 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -688.269545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.269545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.269545 (E_RNA) where: Base-Base interactions energy: -456.943 where: short stacking energy: -205.872 Base-Backbone interact. energy: -0.133 local terms energy: -231.192846 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -62.325 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -658.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.200881 (E_RNA) where: Base-Base interactions energy: -454.808 where: short stacking energy: -196.826 Base-Backbone interact. energy: 1.238 local terms energy: -204.630467 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -585.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750918 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.219 local terms energy: -185.585011 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -45.968 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -504.815518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815518 (E_RNA) where: Base-Base interactions energy: -340.777 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.492 local terms energy: -163.546060 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -416.487445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.487445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.487445 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -123.332 Base-Backbone interact. energy: -1.269 local terms energy: -156.255868 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -368.503441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.503441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.503441 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -106.044 Base-Backbone interact. energy: 0.456 local terms energy: -141.025138 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -280.302338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.302338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.302338 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -79.919 Base-Backbone interact. energy: 1.534 local terms energy: -119.745918 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -15.361 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -742.486224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.486224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.486224 (E_RNA) where: Base-Base interactions energy: -510.097 where: short stacking energy: -231.919 Base-Backbone interact. energy: -1.222 local terms energy: -231.167454 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -70.074 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -737.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.555423 (E_RNA) where: Base-Base interactions energy: -504.146 where: short stacking energy: -212.416 Base-Backbone interact. energy: -2.333 local terms energy: -231.076630 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -64.520 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -696.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.109081 (E_RNA) where: Base-Base interactions energy: -482.735 where: short stacking energy: -206.974 Base-Backbone interact. energy: -1.371 local terms energy: -212.002731 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -685.541857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.541857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.541857 (E_RNA) where: Base-Base interactions energy: -463.977 where: short stacking energy: -200.527 Base-Backbone interact. energy: -0.609 local terms energy: -220.955054 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -57.618 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -665.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.410113 (E_RNA) where: Base-Base interactions energy: -467.765 where: short stacking energy: -205.412 Base-Backbone interact. energy: -1.581 local terms energy: -196.064306 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -62.624 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -584.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141713 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -159.425 Base-Backbone interact. energy: -1.416 local terms energy: -186.495576 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -42.738 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.516530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516530 (E_RNA) where: Base-Base interactions energy: -339.297 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.002 local terms energy: -176.217907 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -443.632323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.632323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.632323 (E_RNA) where: Base-Base interactions energy: -288.244 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.788 local terms energy: -154.600302 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -26.523 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -303.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.849501 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -83.066 Base-Backbone interact. energy: -1.224 local terms energy: -135.911594 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -342.018133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.018133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.018133 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -88.517 Base-Backbone interact. energy: -1.818 local terms energy: -137.625396 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -21.122 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -744.789264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.789264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.789264 (E_RNA) where: Base-Base interactions energy: -520.382 where: short stacking energy: -223.585 Base-Backbone interact. energy: -0.251 local terms energy: -224.156462 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -63.806 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -742.710485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.710485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.710485 (E_RNA) where: Base-Base interactions energy: -502.157 where: short stacking energy: -231.657 Base-Backbone interact. energy: -0.303 local terms energy: -240.251010 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -69.501 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -723.967202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.967202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.967202 (E_RNA) where: Base-Base interactions energy: -492.877 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.214 local terms energy: -230.875815 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -650.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.935979 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -193.778 Base-Backbone interact. energy: -2.898 local terms energy: -204.906302 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -678.774694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.774694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.774694 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -203.244 Base-Backbone interact. energy: -0.072 local terms energy: -206.595682 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -62.743 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: 145 Temperature: 1.150000 Total energy: -612.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.369903 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.893 local terms energy: -195.029632 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -542.864014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.864014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864014 (E_RNA) where: Base-Base interactions energy: -364.618 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.496 local terms energy: -177.749462 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -450.120843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.120843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.120843 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.631 local terms energy: -169.099498 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -365.410394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.410394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410394 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.911 local terms energy: -149.713677 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -21.955 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -371.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388506 (E_RNA) where: Base-Base interactions energy: -216.183 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.502 local terms energy: -154.704374 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -32.138 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -751.199590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.199590 (E_RNA) where: Base-Base interactions energy: -517.613 where: short stacking energy: -218.398 Base-Backbone interact. energy: -1.380 local terms energy: -232.206661 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -64.403 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: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -714.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.743309 (E_RNA) where: Base-Base interactions energy: -493.975 where: short stacking energy: -203.973 Base-Backbone interact. energy: -0.342 local terms energy: -220.425632 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -716.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.835484 (E_RNA) where: Base-Base interactions energy: -486.143 where: short stacking energy: -209.836 Base-Backbone interact. energy: -1.389 local terms energy: -229.303535 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -650.420812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.420812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420812 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -178.218 Base-Backbone interact. energy: 0.846 local terms energy: -211.098742 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -678.026469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.026469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.026469 (E_RNA) where: Base-Base interactions energy: -472.353 where: short stacking energy: -209.592 Base-Backbone interact. energy: -0.691 local terms energy: -204.981712 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -613.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.350083 (E_RNA) where: Base-Base interactions energy: -416.927 where: short stacking energy: -179.811 Base-Backbone interact. energy: -0.319 local terms energy: -196.104749 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -568.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138419 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -155.734 Base-Backbone interact. energy: -1.381 local terms energy: -157.364927 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -416.565942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.565942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.565942 (E_RNA) where: Base-Base interactions energy: -252.326 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.289 local terms energy: -163.950266 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.031 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -387.792793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.792793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.792793 (E_RNA) where: Base-Base interactions energy: -247.960 where: short stacking energy: -116.611 Base-Backbone interact. energy: 0.852 local terms energy: -140.684583 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -15.236 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -337.462986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.462986 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -90.036 Base-Backbone interact. energy: 1.716 local terms energy: -124.184039 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -730.902544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.902544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.902544 (E_RNA) where: Base-Base interactions energy: -507.065 where: short stacking energy: -216.674 Base-Backbone interact. energy: -0.407 local terms energy: -223.430080 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -61.329 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -723.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.800277 (E_RNA) where: Base-Base interactions energy: -486.085 where: short stacking energy: -210.901 Base-Backbone interact. energy: 0.997 local terms energy: -238.712642 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -701.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.942743 (E_RNA) where: Base-Base interactions energy: -469.437 where: short stacking energy: -201.047 Base-Backbone interact. energy: -0.417 local terms energy: -232.088856 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -72.727 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -682.450837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.450837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.450837 (E_RNA) where: Base-Base interactions energy: -453.352 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.186 local terms energy: -228.913118 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -65.014 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -649.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.419707 (E_RNA) where: Base-Base interactions energy: -448.268 where: short stacking energy: -169.775 Base-Backbone interact. energy: -1.637 local terms energy: -199.515221 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -628.201447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.201447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.201447 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -192.763 Base-Backbone interact. energy: 1.366 local terms energy: -184.576243 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -551.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662877 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.260 local terms energy: -184.087593 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -37.459 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -402.592988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.592988 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -125.294 Base-Backbone interact. energy: -1.196 local terms energy: -136.204956 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -400.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.133055 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -97.693 Base-Backbone interact. energy: -0.451 local terms energy: -153.195980 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -15.936 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -290.069048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.069048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069048 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -82.241 Base-Backbone interact. energy: 0.118 local terms energy: -142.087492 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.144 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -754.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.018669 (E_RNA) where: Base-Base interactions energy: -515.385 where: short stacking energy: -216.187 Base-Backbone interact. energy: -0.129 local terms energy: -238.504532 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -64.874 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -723.761871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.761871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.761871 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.169 local terms energy: -220.798495 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -58.965 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -718.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.572822 (E_RNA) where: Base-Base interactions energy: -484.640 where: short stacking energy: -211.831 Base-Backbone interact. energy: -0.347 local terms energy: -233.585741 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -680.969587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.969587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.969587 (E_RNA) where: Base-Base interactions energy: -468.792 where: short stacking energy: -194.552 Base-Backbone interact. energy: -1.627 local terms energy: -210.551013 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -642.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674922 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -186.126 Base-Backbone interact. energy: 0.408 local terms energy: -201.228983 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -57.651 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -630.359297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.359297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.359297 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -184.989 Base-Backbone interact. energy: -1.428 local terms energy: -196.181967 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -50.942 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: 148 Temperature: 1.200000 Total energy: -565.875150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875150 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -170.587 Base-Backbone interact. energy: 0.207 local terms energy: -175.178089 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -404.094949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.094949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.094949 (E_RNA) where: Base-Base interactions energy: -244.986 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.279 local terms energy: -158.830137 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -10.493 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -357.399097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.399097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.399097 (E_RNA) where: Base-Base interactions energy: -214.070 where: short stacking energy: -108.128 Base-Backbone interact. energy: 0.347 local terms energy: -143.676340 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.478 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -274.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.888915 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.217 local terms energy: -113.685367 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.629 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -729.288116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.288116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.288116 (E_RNA) where: Base-Base interactions energy: -505.420 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.848 local terms energy: -223.020486 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -60.866 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -721.565730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.565730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.565730 (E_RNA) where: Base-Base interactions energy: -494.900 where: short stacking energy: -223.393 Base-Backbone interact. energy: -0.735 local terms energy: -225.930512 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -68.010 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -706.684148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.684148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.684148 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -207.967 Base-Backbone interact. energy: -0.044 local terms energy: -228.593167 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -67.668 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: 149 Temperature: 1.050000 Total energy: -629.429960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.429960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.429960 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -194.323 Base-Backbone interact. energy: 0.425 local terms energy: -191.365251 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -668.186503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.186503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.186503 (E_RNA) where: Base-Base interactions energy: -457.657 where: short stacking energy: -184.380 Base-Backbone interact. energy: -0.124 local terms energy: -210.405785 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -612.330209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330209 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.259 local terms energy: -203.511915 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -572.100966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100966 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -151.761 Base-Backbone interact. energy: 1.897 local terms energy: -184.294098 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -430.580313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.580313 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -109.988 Base-Backbone interact. energy: 3.387 local terms energy: -172.169183 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.376 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -396.437213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.437213 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.497 local terms energy: -150.911889 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -19.558 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -272.761946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.761946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.761946 (E_RNA) where: Base-Base interactions energy: -133.383 where: short stacking energy: -75.374 Base-Backbone interact. energy: -0.495 local terms energy: -138.883697 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -749.608370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.608370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.608370 (E_RNA) where: Base-Base interactions energy: -503.144 where: short stacking energy: -225.587 Base-Backbone interact. energy: -1.613 local terms energy: -244.850691 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -729.731596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.731596 (E_RNA) where: Base-Base interactions energy: -508.513 where: short stacking energy: -208.702 Base-Backbone interact. energy: 0.320 local terms energy: -221.538509 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -657.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.011371 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -188.803 Base-Backbone interact. energy: -0.771 local terms energy: -216.561757 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -691.450012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.450012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.450012 (E_RNA) where: Base-Base interactions energy: -467.659 where: short stacking energy: -209.321 Base-Backbone interact. energy: -0.514 local terms energy: -223.277522 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -60.190 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -661.611655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.611655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.611655 (E_RNA) where: Base-Base interactions energy: -457.961 where: short stacking energy: -190.353 Base-Backbone interact. energy: 0.984 local terms energy: -204.634127 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -664.102498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.102498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.102498 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -196.486 Base-Backbone interact. energy: 2.800 local terms energy: -211.801763 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -596.464242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464242 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.098 local terms energy: -176.237881 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -400.549723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.549723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.549723 (E_RNA) where: Base-Base interactions energy: -230.996 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.317 local terms energy: -169.236119 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -30.299 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -410.202590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.202590 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -116.924 Base-Backbone interact. energy: -1.066 local terms energy: -151.143846 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -286.142612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.142612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.142612 (E_RNA) where: Base-Base interactions energy: -145.093 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.491 local terms energy: -140.558839 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.459 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -739.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.082514 (E_RNA) where: Base-Base interactions energy: -510.544 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.323 local terms energy: -228.215749 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -64.275 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -717.279196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.279196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.279196 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -217.316 Base-Backbone interact. energy: -0.979 local terms energy: -212.700627 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -662.026501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.026501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.026501 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -197.358 Base-Backbone interact. energy: -0.195 local terms energy: -203.380191 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -59.565 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -671.791876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.791876 (E_RNA) where: Base-Base interactions energy: -458.039 where: short stacking energy: -191.082 Base-Backbone interact. energy: -0.059 local terms energy: -213.694151 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -649.545381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.545381 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -176.865 Base-Backbone interact. energy: -1.724 local terms energy: -212.157646 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -61.103 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: 151 Temperature: 1.150000 Total energy: -648.854790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.854790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.854790 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -181.198 Base-Backbone interact. energy: -0.385 local terms energy: -204.941946 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -595.438204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438204 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.769 local terms energy: -185.458150 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -401.372415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.372415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372415 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.512 local terms energy: -160.409068 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -372.799791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.799791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.799791 (E_RNA) where: Base-Base interactions energy: -226.877 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.294 local terms energy: -145.628250 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -270.208975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.208975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.208975 (E_RNA) where: Base-Base interactions energy: -144.782 where: short stacking energy: -66.290 Base-Backbone interact. energy: 0.024 local terms energy: -125.451071 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -739.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.927027 (E_RNA) where: Base-Base interactions energy: -500.784 where: short stacking energy: -223.956 Base-Backbone interact. energy: 0.128 local terms energy: -239.270664 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -712.898876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.898876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.898876 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -204.057 Base-Backbone interact. energy: -0.566 local terms energy: -226.450868 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -55.487 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: 152 Temperature: 1.000000 Total energy: -706.927116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.927116 (E_RNA) where: Base-Base interactions energy: -491.476 where: short stacking energy: -208.521 Base-Backbone interact. energy: 1.366 local terms energy: -216.816708 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -647.948056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.948056 (E_RNA) where: Base-Base interactions energy: -464.036 where: short stacking energy: -196.716 Base-Backbone interact. energy: -1.429 local terms energy: -182.482925 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -54.499 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -652.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.977346 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.691 local terms energy: -206.989493 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -648.677452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.677452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.677452 (E_RNA) where: Base-Base interactions energy: -449.237 where: short stacking energy: -196.430 Base-Backbone interact. energy: 0.116 local terms energy: -199.556708 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -595.777948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777948 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -176.101 Base-Backbone interact. energy: 1.141 local terms energy: -189.743468 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -42.838 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -375.698308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698308 (E_RNA) where: Base-Base interactions energy: -232.425 where: short stacking energy: -106.271 Base-Backbone interact. energy: -0.469 local terms energy: -142.803660 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.637 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -416.447665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.447665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.447665 (E_RNA) where: Base-Base interactions energy: -275.084 where: short stacking energy: -129.779 Base-Backbone interact. energy: 1.634 local terms energy: -142.997527 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -278.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.295120 (E_RNA) where: Base-Base interactions energy: -152.158 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.114 local terms energy: -126.022978 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -10.773 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: 153 Temperature: 0.900000 Total energy: -732.685725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.685725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.685725 (E_RNA) where: Base-Base interactions energy: -510.912 where: short stacking energy: -224.035 Base-Backbone interact. energy: -0.734 local terms energy: -221.040102 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -703.058856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.058856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.058856 (E_RNA) where: Base-Base interactions energy: -465.705 where: short stacking energy: -207.003 Base-Backbone interact. energy: -0.109 local terms energy: -237.244530 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -63.430 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -695.387482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.387482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.387482 (E_RNA) where: Base-Base interactions energy: -480.564 where: short stacking energy: -217.242 Base-Backbone interact. energy: -1.612 local terms energy: -213.211370 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -660.309268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.309268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.309268 (E_RNA) where: Base-Base interactions energy: -448.791 where: short stacking energy: -200.936 Base-Backbone interact. energy: 1.031 local terms energy: -212.549637 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -60.426 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -635.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.577124 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -193.560 Base-Backbone interact. energy: -0.769 local terms energy: -201.223970 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -670.310645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.310645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.310645 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.182 local terms energy: -205.049091 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -593.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090705 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -168.360 Base-Backbone interact. energy: 0.390 local terms energy: -178.882245 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -398.673487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.673487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673487 (E_RNA) where: Base-Base interactions energy: -246.807 where: short stacking energy: -112.996 Base-Backbone interact. energy: -1.497 local terms energy: -150.369882 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -389.600579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.600579 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.329 local terms energy: -148.928508 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -288.171070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.171070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.171070 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -80.137 Base-Backbone interact. energy: -1.572 local terms energy: -134.134362 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -725.509114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.509114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.509114 (E_RNA) where: Base-Base interactions energy: -501.034 where: short stacking energy: -204.944 Base-Backbone interact. energy: -0.909 local terms energy: -223.566079 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -54.113 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -729.473561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.473561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.473561 (E_RNA) where: Base-Base interactions energy: -504.737 where: short stacking energy: -219.292 Base-Backbone interact. energy: -1.403 local terms energy: -223.333257 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -64.704 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -688.188427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.188427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.188427 (E_RNA) where: Base-Base interactions energy: -481.055 where: short stacking energy: -207.359 Base-Backbone interact. energy: -1.738 local terms energy: -205.396226 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -56.276 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -687.859114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.859114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.859114 (E_RNA) where: Base-Base interactions energy: -468.439 where: short stacking energy: -207.873 Base-Backbone interact. energy: 0.321 local terms energy: -219.741258 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -63.817 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -682.305299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.305299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.305299 (E_RNA) where: Base-Base interactions energy: -475.552 where: short stacking energy: -215.124 Base-Backbone interact. energy: -0.006 local terms energy: -206.746540 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -642.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.406221 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.384 local terms energy: -203.115883 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -57.093 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -596.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422693 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -158.068 Base-Backbone interact. energy: -1.220 local terms energy: -189.250160 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -35.923 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -414.507029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.507029 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -118.110 Base-Backbone interact. energy: -2.509 local terms energy: -154.670065 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -20.480 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -376.007613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.007613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.007613 (E_RNA) where: Base-Base interactions energy: -224.139 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.574 local terms energy: -151.293911 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -290.360474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360474 (E_RNA) where: Base-Base interactions energy: -162.887 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.208 local terms energy: -127.266318 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -730.757562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.757562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.757562 (E_RNA) where: Base-Base interactions energy: -517.484 where: short stacking energy: -227.362 Base-Backbone interact. energy: -0.438 local terms energy: -212.835168 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -60.309 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -733.144671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.144671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.144671 (E_RNA) where: Base-Base interactions energy: -503.605 where: short stacking energy: -213.718 Base-Backbone interact. energy: -0.766 local terms energy: -228.773389 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -67.590 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -712.689038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.689038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.689038 (E_RNA) where: Base-Base interactions energy: -492.551 where: short stacking energy: -213.819 Base-Backbone interact. energy: 1.485 local terms energy: -221.623483 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -57.638 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -693.381300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.381300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.381300 (E_RNA) where: Base-Base interactions energy: -470.371 where: short stacking energy: -205.174 Base-Backbone interact. energy: 0.219 local terms energy: -223.229217 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -61.587 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: 155 Temperature: 1.100000 Total energy: -652.324242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.324242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.324242 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -193.642 Base-Backbone interact. energy: -0.294 local terms energy: -200.140756 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -630.555029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555029 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -201.201 Base-Backbone interact. energy: 0.382 local terms energy: -185.193871 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -578.821015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821015 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -159.833 Base-Backbone interact. energy: 0.463 local terms energy: -196.889376 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.388 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -374.018620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018620 (E_RNA) where: Base-Base interactions energy: -214.394 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.626 local terms energy: -158.998734 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -20.273 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -389.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.018788 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -99.343 Base-Backbone interact. energy: 0.476 local terms energy: -130.642925 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -283.755009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.755009 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.502 local terms energy: -127.908043 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -730.330638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.330638 (E_RNA) where: Base-Base interactions energy: -491.913 where: short stacking energy: -211.422 Base-Backbone interact. energy: -1.684 local terms energy: -236.733349 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -703.239390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.239390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.239390 (E_RNA) where: Base-Base interactions energy: -490.763 where: short stacking energy: -208.952 Base-Backbone interact. energy: -0.605 local terms energy: -211.871404 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -692.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.221820 (E_RNA) where: Base-Base interactions energy: -470.703 where: short stacking energy: -206.965 Base-Backbone interact. energy: -0.380 local terms energy: -221.139090 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -676.925606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.925606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.925606 (E_RNA) where: Base-Base interactions energy: -470.067 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.068 local terms energy: -206.790418 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -693.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.166357 (E_RNA) where: Base-Base interactions energy: -477.083 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.269 local terms energy: -215.814946 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -57.205 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -608.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061243 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -165.344 Base-Backbone interact. energy: -1.056 local terms energy: -187.801069 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -568.720854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720854 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -163.983 Base-Backbone interact. energy: -1.220 local terms energy: -174.852577 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -386.753298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753298 (E_RNA) where: Base-Base interactions energy: -248.976 where: short stacking energy: -111.463 Base-Backbone interact. energy: 0.019 local terms energy: -137.796162 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -402.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.609857 (E_RNA) where: Base-Base interactions energy: -261.249 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.538 local terms energy: -140.822995 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -298.682537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682537 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -95.921 Base-Backbone interact. energy: 1.126 local terms energy: -138.365273 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -16.254 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -726.599538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.599538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.599538 (E_RNA) where: Base-Base interactions energy: -497.447 where: short stacking energy: -218.825 Base-Backbone interact. energy: -1.080 local terms energy: -228.072400 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -692.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.098852 (E_RNA) where: Base-Base interactions energy: -469.324 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.430 local terms energy: -222.344399 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -696.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.987731 (E_RNA) where: Base-Base interactions energy: -469.765 where: short stacking energy: -201.493 Base-Backbone interact. energy: 1.779 local terms energy: -229.000939 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -63.735 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -688.517821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.517821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.517821 (E_RNA) where: Base-Base interactions energy: -476.016 where: short stacking energy: -208.702 Base-Backbone interact. energy: -0.006 local terms energy: -212.495474 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -59.134 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -645.021092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.021092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.021092 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -195.173 Base-Backbone interact. energy: 1.115 local terms energy: -201.260498 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -633.418639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418639 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -188.633 Base-Backbone interact. energy: -1.389 local terms energy: -188.963893 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -584.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405221 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.934 local terms energy: -183.274320 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -46.812 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -412.116891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.116891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.116891 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.300 local terms energy: -158.686376 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -385.161674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.161674 (E_RNA) where: Base-Base interactions energy: -233.367 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.598 local terms energy: -151.196320 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -17.601 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -282.291591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291591 (E_RNA) where: Base-Base interactions energy: -134.559 where: short stacking energy: -66.580 Base-Backbone interact. energy: 0.918 local terms energy: -148.650508 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -718.774405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.774405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774405 (E_RNA) where: Base-Base interactions energy: -495.607 where: short stacking energy: -210.384 Base-Backbone interact. energy: -0.518 local terms energy: -222.649060 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -58.512 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -704.853820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.853820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.853820 (E_RNA) where: Base-Base interactions energy: -487.116 where: short stacking energy: -203.910 Base-Backbone interact. energy: 0.085 local terms energy: -217.822677 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -62.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -719.824276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.824276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.824276 (E_RNA) where: Base-Base interactions energy: -492.643 where: short stacking energy: -203.910 Base-Backbone interact. energy: 0.062 local terms energy: -227.243185 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -64.410 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -681.435039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.435039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.435039 (E_RNA) where: Base-Base interactions energy: -454.630 where: short stacking energy: -193.094 Base-Backbone interact. energy: -0.913 local terms energy: -225.892242 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -677.060130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.060130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.060130 (E_RNA) where: Base-Base interactions energy: -453.433 where: short stacking energy: -182.788 Base-Backbone interact. energy: -0.894 local terms energy: -222.732714 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -56.551 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -610.601292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601292 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -178.227 Base-Backbone interact. energy: -2.013 local terms energy: -191.999565 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.613 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -593.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673592 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -154.129 Base-Backbone interact. energy: -1.708 local terms energy: -190.499445 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -408.515153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515153 (E_RNA) where: Base-Base interactions energy: -254.660 where: short stacking energy: -110.104 Base-Backbone interact. energy: -1.838 local terms energy: -152.017586 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -428.791663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.791663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.791663 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -128.875 Base-Backbone interact. energy: 0.719 local terms energy: -156.461508 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -281.697817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.697817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.697817 (E_RNA) where: Base-Base interactions energy: -147.645 where: short stacking energy: -68.818 Base-Backbone interact. energy: 2.414 local terms energy: -136.467130 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -742.608080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.608080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.608080 (E_RNA) where: Base-Base interactions energy: -500.318 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.133 local terms energy: -242.157631 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -69.208 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -719.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.317325 (E_RNA) where: Base-Base interactions energy: -502.066 where: short stacking energy: -218.519 Base-Backbone interact. energy: -0.286 local terms energy: -216.965757 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -691.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.076715 (E_RNA) where: Base-Base interactions energy: -474.355 where: short stacking energy: -204.809 Base-Backbone interact. energy: -0.101 local terms energy: -216.620392 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -689.920124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.920124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920124 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -213.494 Base-Backbone interact. energy: -0.503 local terms energy: -205.170199 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -59.694 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -647.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974491 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -178.022 Base-Backbone interact. energy: -1.141 local terms energy: -202.084354 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -597.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471896 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -167.070 Base-Backbone interact. energy: -2.553 local terms energy: -196.906972 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -615.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.558209 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -186.955 Base-Backbone interact. energy: 1.408 local terms energy: -204.365018 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -55.117 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -413.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.552242 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.666 local terms energy: -143.879507 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -23.274 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -383.905862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.905862 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -98.873 Base-Backbone interact. energy: 0.053 local terms energy: -157.565651 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -22.451 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -300.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402745 (E_RNA) where: Base-Base interactions energy: -168.315 where: short stacking energy: -61.277 Base-Backbone interact. energy: 0.400 local terms energy: -132.487760 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -723.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.156533 (E_RNA) where: Base-Base interactions energy: -512.290 where: short stacking energy: -216.130 Base-Backbone interact. energy: 0.123 local terms energy: -210.989033 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -701.738135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.738135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.738135 (E_RNA) where: Base-Base interactions energy: -478.767 where: short stacking energy: -206.294 Base-Backbone interact. energy: -0.096 local terms energy: -222.875551 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -65.792 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -719.250669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.250669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.250669 (E_RNA) where: Base-Base interactions energy: -504.634 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.127 local terms energy: -213.489286 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -56.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -685.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.835586 (E_RNA) where: Base-Base interactions energy: -456.941 where: short stacking energy: -207.561 Base-Backbone interact. energy: -1.114 local terms energy: -227.780618 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -628.490729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.490729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.490729 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.969 local terms energy: -193.630823 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -613.041448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.041448 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -183.347 Base-Backbone interact. energy: -0.074 local terms energy: -190.891452 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -576.535911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535911 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.246 local terms energy: -199.389588 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -380.972233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.972233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972233 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -102.332 Base-Backbone interact. energy: -1.023 local terms energy: -160.890023 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -373.525332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.525332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.525332 (E_RNA) where: Base-Base interactions energy: -213.476 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.258 local terms energy: -159.791514 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -22.876 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -290.077550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.077550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.077550 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -83.717 Base-Backbone interact. energy: 0.594 local terms energy: -131.996318 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -722.882157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.882157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.882157 (E_RNA) where: Base-Base interactions energy: -494.750 where: short stacking energy: -212.978 Base-Backbone interact. energy: -2.888 local terms energy: -225.244117 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -54.975 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -717.082114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.082114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.082114 (E_RNA) where: Base-Base interactions energy: -499.399 where: short stacking energy: -216.986 Base-Backbone interact. energy: -1.905 local terms energy: -215.777855 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -57.229 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -693.050523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.050523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.050523 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -206.300 Base-Backbone interact. energy: -0.966 local terms energy: -223.844511 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -632.706615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.706615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.706615 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.972 local terms energy: -204.058060 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -48.796 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -674.795049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.795049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.795049 (E_RNA) where: Base-Base interactions energy: -455.065 where: short stacking energy: -202.448 Base-Backbone interact. energy: -0.028 local terms energy: -219.702749 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -62.497 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -617.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970775 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.852 local terms energy: -185.909459 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -612.273033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.273033 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.382 local terms energy: -174.540494 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -399.958783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.958783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.958783 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -120.096 Base-Backbone interact. energy: -1.084 local terms energy: -157.958423 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -21.273 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -361.050225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.050225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050225 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -94.496 Base-Backbone interact. energy: 0.136 local terms energy: -153.803447 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.630 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -285.249732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.249732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.249732 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -87.778 Base-Backbone interact. energy: -1.071 local terms energy: -121.701124 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -13.081 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -740.381030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.381030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.381030 (E_RNA) where: Base-Base interactions energy: -512.114 where: short stacking energy: -218.575 Base-Backbone interact. energy: -0.820 local terms energy: -227.446258 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -696.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.785668 (E_RNA) where: Base-Base interactions energy: -472.607 where: short stacking energy: -203.107 Base-Backbone interact. energy: 0.444 local terms energy: -224.622647 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -60.299 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -691.081967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.081967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.081967 (E_RNA) where: Base-Base interactions energy: -470.991 where: short stacking energy: -195.221 Base-Backbone interact. energy: -0.511 local terms energy: -219.579671 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -60.156 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: 162 Temperature: 1.050000 Total energy: -649.546707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.546707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.546707 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.833 local terms energy: -209.758330 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -622.091223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.091223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.091223 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -179.100 Base-Backbone interact. energy: 0.835 local terms energy: -193.144444 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -48.200 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -676.842632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.842632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.842632 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -192.906 Base-Backbone interact. energy: -1.373 local terms energy: -202.998227 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -622.631244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.631244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.631244 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -179.715 Base-Backbone interact. energy: 0.232 local terms energy: -173.735689 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -387.181319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181319 (E_RNA) where: Base-Base interactions energy: -240.510 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.545 local terms energy: -146.126456 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -21.320 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -302.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.655055 (E_RNA) where: Base-Base interactions energy: -170.780 where: short stacking energy: -94.427 Base-Backbone interact. energy: -1.194 local terms energy: -130.681135 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -358.119052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.119052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119052 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -87.896 Base-Backbone interact. energy: -1.038 local terms energy: -153.141334 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -28.767 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -755.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092234 (E_RNA) where: Base-Base interactions energy: -527.315 where: short stacking energy: -227.182 Base-Backbone interact. energy: -0.854 local terms energy: -226.923255 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -65.131 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -715.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.620658 (E_RNA) where: Base-Base interactions energy: -487.739 where: short stacking energy: -211.472 Base-Backbone interact. energy: -0.614 local terms energy: -227.267406 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -662.173253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.173253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.173253 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.833 local terms energy: -212.312299 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -652.702420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.702420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.702420 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -186.259 Base-Backbone interact. energy: -1.360 local terms energy: -207.749701 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -619.884570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.884570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884570 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -183.218 Base-Backbone interact. energy: -0.593 local terms energy: -195.599755 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -646.290575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.290575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.290575 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -182.934 Base-Backbone interact. energy: 0.454 local terms energy: -199.999093 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -594.844169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.844169 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -183.930 Base-Backbone interact. energy: -1.681 local terms energy: -190.497643 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -53.361 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -402.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.889632 (E_RNA) where: Base-Base interactions energy: -254.167 where: short stacking energy: -122.993 Base-Backbone interact. energy: 0.198 local terms energy: -148.920498 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -24.811 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -404.848726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.848726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.848726 (E_RNA) where: Base-Base interactions energy: -274.011 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.982 local terms energy: -129.855262 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -387.181030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181030 (E_RNA) where: Base-Base interactions energy: -237.726 where: short stacking energy: -116.294 Base-Backbone interact. energy: -1.908 local terms energy: -147.546681 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -749.749459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.749459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.749459 (E_RNA) where: Base-Base interactions energy: -521.607 where: short stacking energy: -227.780 Base-Backbone interact. energy: -0.036 local terms energy: -228.105901 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -63.781 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -723.979669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.979669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.979669 (E_RNA) where: Base-Base interactions energy: -502.105 where: short stacking energy: -225.322 Base-Backbone interact. energy: -0.246 local terms energy: -221.629295 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -68.112 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -652.246422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.246422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.246422 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -200.318 Base-Backbone interact. energy: -0.711 local terms energy: -219.569614 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -667.982444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.982444 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -205.179 Base-Backbone interact. energy: -0.525 local terms energy: -205.998166 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -55.574 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: 164 Temperature: 1.100000 Total energy: -667.653345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.653345 (E_RNA) where: Base-Base interactions energy: -460.438 where: short stacking energy: -198.264 Base-Backbone interact. energy: -0.770 local terms energy: -206.446040 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -57.938 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -595.937737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937737 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -171.710 Base-Backbone interact. energy: 2.194 local terms energy: -180.944306 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -37.392 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: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -597.815392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.815392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815392 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -172.866 Base-Backbone interact. energy: 0.755 local terms energy: -191.565586 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -395.048965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.048965 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -121.180 Base-Backbone interact. energy: -1.327 local terms energy: -144.372465 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -366.608852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.608852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.608852 (E_RNA) where: Base-Base interactions energy: -216.948 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.096 local terms energy: -149.565237 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -12.353 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -362.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.283775 (E_RNA) where: Base-Base interactions energy: -221.133 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.074 local terms energy: -141.076800 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -25.660 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -747.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.369667 (E_RNA) where: Base-Base interactions energy: -520.390 where: short stacking energy: -234.142 Base-Backbone interact. energy: 0.159 local terms energy: -227.139316 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -65.656 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: 165 Temperature: 0.950000 Total energy: -693.515109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.515109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.515109 (E_RNA) where: Base-Base interactions energy: -469.713 where: short stacking energy: -201.861 Base-Backbone interact. energy: -1.394 local terms energy: -222.407741 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -63.159 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: 165 Temperature: 1.000000 Total energy: -677.083586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.083586 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -205.885 Base-Backbone interact. energy: -1.309 local terms energy: -220.600001 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -65.698 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -683.321949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.321949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.321949 (E_RNA) where: Base-Base interactions energy: -471.786 where: short stacking energy: -205.316 Base-Backbone interact. energy: -0.833 local terms energy: -210.703896 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -648.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.066428 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -184.398 Base-Backbone interact. energy: -0.151 local terms energy: -207.690345 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -614.497169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497169 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.425 local terms energy: -203.786855 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -583.939566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939566 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -175.972 Base-Backbone interact. energy: -1.504 local terms energy: -176.457288 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -404.024304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024304 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -116.887 Base-Backbone interact. energy: -1.286 local terms energy: -145.472263 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -399.277060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.277060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.277060 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -114.509 Base-Backbone interact. energy: -1.214 local terms energy: -146.848325 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -384.874768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.874768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874768 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -109.575 Base-Backbone interact. energy: -0.320 local terms energy: -130.626073 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -740.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.422261 (E_RNA) where: Base-Base interactions energy: -509.600 where: short stacking energy: -227.696 Base-Backbone interact. energy: -0.808 local terms energy: -230.014445 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -689.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.007250 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -195.423 Base-Backbone interact. energy: 0.219 local terms energy: -229.650425 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -676.855049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.855049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.855049 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -195.014 Base-Backbone interact. energy: 1.399 local terms energy: -215.937585 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -703.082672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.082672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.082672 (E_RNA) where: Base-Base interactions energy: -505.358 where: short stacking energy: -209.507 Base-Backbone interact. energy: -0.773 local terms energy: -196.950992 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -664.571811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.571811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.571811 (E_RNA) where: Base-Base interactions energy: -451.841 where: short stacking energy: -201.443 Base-Backbone interact. energy: -1.377 local terms energy: -211.354529 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -61.884 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -601.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988339 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -164.585 Base-Backbone interact. energy: 0.305 local terms energy: -200.218137 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -607.325395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325395 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.934 local terms energy: -186.273646 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.378 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -418.544614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.544614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.544614 (E_RNA) where: Base-Base interactions energy: -261.731 where: short stacking energy: -126.247 Base-Backbone interact. energy: 0.820 local terms energy: -157.633338 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -407.513308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.513308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.513308 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -108.720 Base-Backbone interact. energy: -1.956 local terms energy: -143.881710 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -15.202 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -375.935931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.935931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.935931 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -105.416 Base-Backbone interact. energy: 4.541 local terms energy: -128.878148 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -731.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.453055 (E_RNA) where: Base-Base interactions energy: -492.817 where: short stacking energy: -226.402 Base-Backbone interact. energy: -0.141 local terms energy: -238.494988 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -698.253846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.253846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.253846 (E_RNA) where: Base-Base interactions energy: -473.629 where: short stacking energy: -204.582 Base-Backbone interact. energy: -0.811 local terms energy: -223.813924 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -681.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.341811 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -201.704 Base-Backbone interact. energy: -0.616 local terms energy: -216.299216 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -58.491 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -692.233883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.233883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.233883 (E_RNA) where: Base-Base interactions energy: -484.123 where: short stacking energy: -196.878 Base-Backbone interact. energy: -1.065 local terms energy: -207.046681 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -655.228319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.228319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.228319 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -201.930 Base-Backbone interact. energy: -0.650 local terms energy: -206.631606 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -634.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.179971 (E_RNA) where: Base-Base interactions energy: -448.703 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.483 local terms energy: -184.994468 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -571.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685245 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -153.728 Base-Backbone interact. energy: -2.441 local terms energy: -157.393243 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -437.377840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.377840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.377840 (E_RNA) where: Base-Base interactions energy: -294.469 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.404 local terms energy: -142.504445 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -367.522802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.522802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.522802 (E_RNA) where: Base-Base interactions energy: -245.796 where: short stacking energy: -105.859 Base-Backbone interact. energy: -1.565 local terms energy: -120.162118 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -12.822 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -340.216217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.216217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216217 (E_RNA) where: Base-Base interactions energy: -203.567 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.786 local terms energy: -135.862631 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -732.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.628111 (E_RNA) where: Base-Base interactions energy: -506.059 where: short stacking energy: -230.600 Base-Backbone interact. energy: -0.807 local terms energy: -225.761880 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -59.232 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -720.051343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.051343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.051343 (E_RNA) where: Base-Base interactions energy: -486.729 where: short stacking energy: -218.998 Base-Backbone interact. energy: -0.590 local terms energy: -232.731956 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -65.627 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -695.845918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.845918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.845918 (E_RNA) where: Base-Base interactions energy: -485.928 where: short stacking energy: -219.812 Base-Backbone interact. energy: 2.989 local terms energy: -212.906099 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -672.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.563494 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -205.828 Base-Backbone interact. energy: 0.286 local terms energy: -199.234839 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -657.432060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.432060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.432060 (E_RNA) where: Base-Base interactions energy: -473.640 where: short stacking energy: -198.643 Base-Backbone interact. energy: -0.035 local terms energy: -183.757325 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -622.521406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.521406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.521406 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -200.849 Base-Backbone interact. energy: -1.549 local terms energy: -182.373979 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -55.225 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -592.418595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418595 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.920 local terms energy: -176.141043 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -452.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710982 (E_RNA) where: Base-Base interactions energy: -290.571 where: short stacking energy: -132.311 Base-Backbone interact. energy: -1.052 local terms energy: -161.087995 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -396.209890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.209890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209890 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.383 local terms energy: -157.267599 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -360.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670301 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -97.090 Base-Backbone interact. energy: 1.065 local terms energy: -141.677069 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.659 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -735.113122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.113122 (E_RNA) where: Base-Base interactions energy: -494.136 where: short stacking energy: -205.706 Base-Backbone interact. energy: -0.456 local terms energy: -240.521089 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -718.235345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.235345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.235345 (E_RNA) where: Base-Base interactions energy: -495.456 where: short stacking energy: -210.317 Base-Backbone interact. energy: -0.116 local terms energy: -222.663341 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -64.965 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -697.789136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.789136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.789136 (E_RNA) where: Base-Base interactions energy: -478.796 where: short stacking energy: -210.832 Base-Backbone interact. energy: -0.006 local terms energy: -218.986848 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -686.845377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.845377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.845377 (E_RNA) where: Base-Base interactions energy: -474.546 where: short stacking energy: -214.234 Base-Backbone interact. energy: -1.701 local terms energy: -210.598405 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -639.976620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.976620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.976620 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -180.948 Base-Backbone interact. energy: 0.484 local terms energy: -202.063392 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -640.030614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.030614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.030614 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -182.974 Base-Backbone interact. energy: -0.705 local terms energy: -205.390053 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -582.786804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786804 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -167.656 Base-Backbone interact. energy: -1.502 local terms energy: -199.192269 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.248 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -448.629509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.629509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.629509 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.843 local terms energy: -146.033287 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -26.661 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -378.822125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822125 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.865 local terms energy: -149.282188 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -16.080 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -365.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411783 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -107.406 Base-Backbone interact. energy: 0.099 local terms energy: -129.610201 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -757.359814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.359814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.359814 (E_RNA) where: Base-Base interactions energy: -518.674 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.824 local terms energy: -237.862092 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -727.226145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.226145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.226145 (E_RNA) where: Base-Base interactions energy: -492.844 where: short stacking energy: -218.047 Base-Backbone interact. energy: -1.214 local terms energy: -233.168575 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -693.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.588393 (E_RNA) where: Base-Base interactions energy: -470.966 where: short stacking energy: -199.347 Base-Backbone interact. energy: -0.521 local terms energy: -222.100939 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -701.774400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.774400 (E_RNA) where: Base-Base interactions energy: -480.062 where: short stacking energy: -218.423 Base-Backbone interact. energy: -0.630 local terms energy: -221.082626 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -66.135 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: 170 Temperature: 1.100000 Total energy: -625.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.573432 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -184.075 Base-Backbone interact. energy: 1.907 local terms energy: -202.119693 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -615.944327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.944327 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -183.106 Base-Backbone interact. energy: -0.555 local terms energy: -185.191074 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -584.588111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588111 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -156.042 Base-Backbone interact. energy: 0.720 local terms energy: -201.653622 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -443.946203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.946203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.946203 (E_RNA) where: Base-Base interactions energy: -278.926 where: short stacking energy: -124.687 Base-Backbone interact. energy: -1.174 local terms energy: -163.846846 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -405.988632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.988632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988632 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -120.593 Base-Backbone interact. energy: 0.232 local terms energy: -151.950810 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -368.819151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.819151 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.761 local terms energy: -127.391338 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -750.135392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.135392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.135392 (E_RNA) where: Base-Base interactions energy: -514.078 where: short stacking energy: -209.361 Base-Backbone interact. energy: -0.287 local terms energy: -235.769800 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -715.153910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.153910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.153910 (E_RNA) where: Base-Base interactions energy: -492.647 where: short stacking energy: -211.658 Base-Backbone interact. energy: 1.106 local terms energy: -223.612681 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -702.737093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.737093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.737093 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -215.413 Base-Backbone interact. energy: 0.223 local terms energy: -216.539407 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -62.206 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -667.791383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.791383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.791383 (E_RNA) where: Base-Base interactions energy: -458.096 where: short stacking energy: -193.872 Base-Backbone interact. energy: 0.197 local terms energy: -209.891992 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -56.168 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -636.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.380465 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -189.193 Base-Backbone interact. energy: -1.536 local terms energy: -212.310968 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -587.988548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988548 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.957 local terms energy: -187.014640 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -609.776109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776109 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.705 local terms energy: -196.243735 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -49.254 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -422.135369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.135369 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -110.052 Base-Backbone interact. energy: -1.845 local terms energy: -161.789969 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -20.185 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -403.069610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.069610 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -113.433 Base-Backbone interact. energy: 1.163 local terms energy: -162.974230 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -354.576534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576534 (E_RNA) where: Base-Base interactions energy: -209.047 where: short stacking energy: -89.027 Base-Backbone interact. energy: 2.432 local terms energy: -147.961589 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -730.505228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.505228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.505228 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -211.193 Base-Backbone interact. energy: 0.419 local terms energy: -217.022964 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -719.013627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.013627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.013627 (E_RNA) where: Base-Base interactions energy: -494.440 where: short stacking energy: -216.314 Base-Backbone interact. energy: 1.592 local terms energy: -226.165605 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -58.010 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -704.501951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.501951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.501951 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -202.331 Base-Backbone interact. energy: -0.573 local terms energy: -206.814702 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -680.305251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.305251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.305251 (E_RNA) where: Base-Base interactions energy: -468.870 where: short stacking energy: -200.130 Base-Backbone interact. energy: 1.300 local terms energy: -212.735137 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -60.750 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -637.951285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.951285 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.506 local terms energy: -202.024668 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -619.820642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.820642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.820642 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.320 local terms energy: -204.592390 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -590.831031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831031 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.485 local terms energy: -182.650070 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -52.950 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -403.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.621330 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -114.386 Base-Backbone interact. energy: 1.197 local terms energy: -159.096471 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -380.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.303100 (E_RNA) where: Base-Base interactions energy: -244.226 where: short stacking energy: -82.719 Base-Backbone interact. energy: 0.568 local terms energy: -136.644406 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -374.160676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.160676 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -100.416 Base-Backbone interact. energy: -1.262 local terms energy: -138.282252 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -761.948095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.948095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.948095 (E_RNA) where: Base-Base interactions energy: -534.177 where: short stacking energy: -231.003 Base-Backbone interact. energy: -1.018 local terms energy: -226.753282 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -723.601388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.601388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.601388 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -216.603 Base-Backbone interact. energy: -0.027 local terms energy: -241.379020 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -689.961775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.961775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.961775 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -207.172 Base-Backbone interact. energy: -0.425 local terms energy: -212.984728 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -680.287111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.287111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.287111 (E_RNA) where: Base-Base interactions energy: -463.106 where: short stacking energy: -186.221 Base-Backbone interact. energy: -1.273 local terms energy: -215.908119 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -678.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.121197 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -207.085 Base-Backbone interact. energy: -0.056 local terms energy: -214.777375 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -585.803074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803074 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.370 local terms energy: -190.241223 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -589.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700724 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -169.228 Base-Backbone interact. energy: 0.385 local terms energy: -188.542502 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -42.636 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -404.075999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.075999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.075999 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -107.979 Base-Backbone interact. energy: 0.116 local terms energy: -149.324164 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.357 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -353.324548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.324548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324548 (E_RNA) where: Base-Base interactions energy: -211.826 where: short stacking energy: -96.924 Base-Backbone interact. energy: -2.943 local terms energy: -138.555329 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -368.690448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.690448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.690448 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -98.168 Base-Backbone interact. energy: -1.979 local terms energy: -144.383225 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -762.552882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.552882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.552882 (E_RNA) where: Base-Base interactions energy: -521.827 where: short stacking energy: -228.069 Base-Backbone interact. energy: -1.041 local terms energy: -239.684542 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -713.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.626040 (E_RNA) where: Base-Base interactions energy: -484.772 where: short stacking energy: -209.758 Base-Backbone interact. energy: -0.112 local terms energy: -228.742650 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -706.527679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.527679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.527679 (E_RNA) where: Base-Base interactions energy: -482.861 where: short stacking energy: -198.353 Base-Backbone interact. energy: -0.410 local terms energy: -223.256019 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -62.611 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -664.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.296734 (E_RNA) where: Base-Base interactions energy: -455.140 where: short stacking energy: -196.311 Base-Backbone interact. energy: 1.946 local terms energy: -211.102746 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -55.859 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -682.082809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.082809 (E_RNA) where: Base-Base interactions energy: -474.841 where: short stacking energy: -207.308 Base-Backbone interact. energy: -0.641 local terms energy: -206.600986 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -604.478531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478531 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -183.658 Base-Backbone interact. energy: -0.770 local terms energy: -196.461287 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -52.836 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -593.544272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544272 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.935 local terms energy: -190.584779 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -401.559548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559548 (E_RNA) where: Base-Base interactions energy: -237.305 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.720 local terms energy: -163.535185 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -402.291811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.291811 (E_RNA) where: Base-Base interactions energy: -244.443 where: short stacking energy: -121.310 Base-Backbone interact. energy: 1.145 local terms energy: -158.993446 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -357.332845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.332845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.332845 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -101.557 Base-Backbone interact. energy: -2.577 local terms energy: -136.794279 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -741.565565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.565565 (E_RNA) where: Base-Base interactions energy: -509.649 where: short stacking energy: -217.128 Base-Backbone interact. energy: -3.201 local terms energy: -228.715543 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -700.097428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.097428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.097428 (E_RNA) where: Base-Base interactions energy: -481.968 where: short stacking energy: -213.967 Base-Backbone interact. energy: -0.802 local terms energy: -217.327580 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -704.980275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.980275 (E_RNA) where: Base-Base interactions energy: -483.842 where: short stacking energy: -213.993 Base-Backbone interact. energy: -0.711 local terms energy: -220.427419 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -694.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.388049 (E_RNA) where: Base-Base interactions energy: -461.090 where: short stacking energy: -212.726 Base-Backbone interact. energy: -0.023 local terms energy: -233.274909 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -649.180300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.180300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.180300 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -188.237 Base-Backbone interact. energy: -0.719 local terms energy: -195.000761 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -58.293 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -592.447558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447558 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.382 local terms energy: -191.038343 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -621.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889729 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -179.404 Base-Backbone interact. energy: 0.178 local terms energy: -189.003602 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -388.099513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.099513 (E_RNA) where: Base-Base interactions energy: -247.895 where: short stacking energy: -119.692 Base-Backbone interact. energy: 0.289 local terms energy: -140.493183 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -23.185 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -418.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.423147 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.724 local terms energy: -140.139567 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -371.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.799306 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.644 local terms energy: -138.188960 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -753.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.440171 (E_RNA) where: Base-Base interactions energy: -529.060 where: short stacking energy: -223.146 Base-Backbone interact. energy: -0.324 local terms energy: -224.056216 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -62.298 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -696.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.968685 (E_RNA) where: Base-Base interactions energy: -473.338 where: short stacking energy: -204.601 Base-Backbone interact. energy: -0.326 local terms energy: -223.304761 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -56.432 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -686.277896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.277896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277896 (E_RNA) where: Base-Base interactions energy: -481.865 where: short stacking energy: -213.328 Base-Backbone interact. energy: -0.482 local terms energy: -203.931183 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -60.560 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -673.134459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.134459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.134459 (E_RNA) where: Base-Base interactions energy: -467.233 where: short stacking energy: -204.844 Base-Backbone interact. energy: 0.194 local terms energy: -206.095816 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -646.676864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.676864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.676864 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -190.271 Base-Backbone interact. energy: -1.070 local terms energy: -206.298200 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -611.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785590 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.318 local terms energy: -188.232021 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -580.346071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346071 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.456 local terms energy: -168.137766 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -378.941852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941852 (E_RNA) where: Base-Base interactions energy: -224.908 where: short stacking energy: -102.036 Base-Backbone interact. energy: 0.500 local terms energy: -154.533570 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.920 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -382.391287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.391287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.391287 (E_RNA) where: Base-Base interactions energy: -225.827 where: short stacking energy: -100.027 Base-Backbone interact. energy: -1.596 local terms energy: -154.968541 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -401.717287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.717287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.717287 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -105.990 Base-Backbone interact. energy: 0.053 local terms energy: -157.521953 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -19.090 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -753.617342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.617342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.617342 (E_RNA) where: Base-Base interactions energy: -524.407 where: short stacking energy: -218.803 Base-Backbone interact. energy: -0.858 local terms energy: -228.352219 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -58.716 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -724.233417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.233417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.233417 (E_RNA) where: Base-Base interactions energy: -504.702 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.109 local terms energy: -219.421879 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -694.940936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.940936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.940936 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -219.813 Base-Backbone interact. energy: -0.023 local terms energy: -219.535930 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -676.477975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.477975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.477975 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -206.535 Base-Backbone interact. energy: -1.469 local terms energy: -221.277097 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -670.388707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.388707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.388707 (E_RNA) where: Base-Base interactions energy: -458.334 where: short stacking energy: -204.521 Base-Backbone interact. energy: -0.234 local terms energy: -211.821065 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -64.991 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: 177 Temperature: 1.150000 Total energy: -554.692172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692172 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -164.440 Base-Backbone interact. energy: 1.491 local terms energy: -185.381487 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -593.488406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.488406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488406 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.165 local terms energy: -186.099840 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -434.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.164276 (E_RNA) where: Base-Base interactions energy: -273.078 where: short stacking energy: -133.143 Base-Backbone interact. energy: -2.669 local terms energy: -158.417837 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -36.671 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -399.184278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.184278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.184278 (E_RNA) where: Base-Base interactions energy: -240.823 where: short stacking energy: -104.940 Base-Backbone interact. energy: -1.422 local terms energy: -156.939686 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -387.119678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.119678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.119678 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.205 local terms energy: -140.416681 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -10.611 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -766.321224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.321224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.321224 (E_RNA) where: Base-Base interactions energy: -524.540 where: short stacking energy: -227.967 Base-Backbone interact. energy: -0.867 local terms energy: -240.913512 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -720.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.457353 (E_RNA) where: Base-Base interactions energy: -497.416 where: short stacking energy: -218.132 Base-Backbone interact. energy: -0.749 local terms energy: -222.292615 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -678.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.197268 (E_RNA) where: Base-Base interactions energy: -461.148 where: short stacking energy: -208.964 Base-Backbone interact. energy: -0.730 local terms energy: -216.318834 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -647.137310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.137310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.137310 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -181.204 Base-Backbone interact. energy: -0.281 local terms energy: -199.214820 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -55.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -610.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298399 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -187.876 Base-Backbone interact. energy: -0.395 local terms energy: -179.583307 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -656.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071834 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -192.823 Base-Backbone interact. energy: -0.411 local terms energy: -206.820947 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -606.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471084 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.117 local terms energy: -178.260719 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.269 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -444.626940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.626940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.626940 (E_RNA) where: Base-Base interactions energy: -295.320 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.958 local terms energy: -148.349551 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -28.750 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -378.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906148 (E_RNA) where: Base-Base interactions energy: -227.000 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.627 local terms energy: -151.278567 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -23.248 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: 178 Temperature: 1.350000 Total energy: -374.122458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.122458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.122458 (E_RNA) where: Base-Base interactions energy: -240.744 where: short stacking energy: -108.253 Base-Backbone interact. energy: -2.243 local terms energy: -131.135689 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -18.175 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -757.420883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.420883 (E_RNA) where: Base-Base interactions energy: -520.579 where: short stacking energy: -214.132 Base-Backbone interact. energy: -1.292 local terms energy: -235.549757 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -65.712 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -697.378283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.378283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.378283 (E_RNA) where: Base-Base interactions energy: -482.153 where: short stacking energy: -202.697 Base-Backbone interact. energy: -1.340 local terms energy: -213.884897 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -674.872825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.872825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.872825 (E_RNA) where: Base-Base interactions energy: -462.859 where: short stacking energy: -205.037 Base-Backbone interact. energy: -0.167 local terms energy: -211.846428 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -648.995608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.995608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.995608 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -196.684 Base-Backbone interact. energy: -1.693 local terms energy: -204.573918 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -634.845016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.845016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.845016 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.352 local terms energy: -210.198741 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -49.347 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -616.199486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.199486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199486 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.069 local terms energy: -186.112778 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -617.774309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.774309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.774309 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -179.922 Base-Backbone interact. energy: -0.085 local terms energy: -189.755609 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -57.916 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -448.830366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.830366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830366 (E_RNA) where: Base-Base interactions energy: -294.756 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.878 local terms energy: -153.196323 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -24.699 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -405.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.515193 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -116.276 Base-Backbone interact. energy: 0.422 local terms energy: -146.520999 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -352.702669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.702669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.702669 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.798 local terms energy: -149.404064 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -749.720109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.720109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.720109 (E_RNA) where: Base-Base interactions energy: -526.205 where: short stacking energy: -226.130 Base-Backbone interact. energy: -0.614 local terms energy: -222.901048 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -704.210356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.210356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.210356 (E_RNA) where: Base-Base interactions energy: -490.189 where: short stacking energy: -216.851 Base-Backbone interact. energy: -0.331 local terms energy: -213.691058 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -690.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910879 (E_RNA) where: Base-Base interactions energy: -471.515 where: short stacking energy: -208.202 Base-Backbone interact. energy: -0.299 local terms energy: -219.096919 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -654.723092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.723092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.723092 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -184.835 Base-Backbone interact. energy: -0.662 local terms energy: -219.480425 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -60.572 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -638.912544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.912544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.912544 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -184.403 Base-Backbone interact. energy: -1.268 local terms energy: -193.959195 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -612.111131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111131 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -171.216 Base-Backbone interact. energy: -1.563 local terms energy: -183.319692 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -611.607486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.607486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607486 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -181.231 Base-Backbone interact. energy: -0.490 local terms energy: -189.521272 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -403.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.491712 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -113.605 Base-Backbone interact. energy: 0.729 local terms energy: -162.005419 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -403.416614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.416614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.416614 (E_RNA) where: Base-Base interactions energy: -251.262 where: short stacking energy: -105.705 Base-Backbone interact. energy: -1.490 local terms energy: -150.663888 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -351.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750185 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -94.166 Base-Backbone interact. energy: 3.016 local terms energy: -130.102328 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -11.331 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -746.315970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.315970 (E_RNA) where: Base-Base interactions energy: -515.946 where: short stacking energy: -226.578 Base-Backbone interact. energy: -0.827 local terms energy: -229.542916 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -69.790 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -699.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.041874 (E_RNA) where: Base-Base interactions energy: -473.028 where: short stacking energy: -215.032 Base-Backbone interact. energy: 1.379 local terms energy: -227.393282 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -57.881 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -701.737533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.737533 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -208.352 Base-Backbone interact. energy: -1.638 local terms energy: -213.991691 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -664.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.242216 (E_RNA) where: Base-Base interactions energy: -449.956 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.895 local terms energy: -213.391723 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -617.938371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.938371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.938371 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -181.843 Base-Backbone interact. energy: -0.654 local terms energy: -188.870609 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -600.952695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.952695 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -166.674 Base-Backbone interact. energy: 0.367 local terms energy: -180.901188 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -618.634625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.634625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.634625 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -186.079 Base-Backbone interact. energy: 0.756 local terms energy: -184.278852 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.198 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -388.537459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.537459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.537459 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -100.605 Base-Backbone interact. energy: -1.580 local terms energy: -150.987556 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -25.210 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -392.836953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.836953 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.258 local terms energy: -151.723867 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -346.449408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.449408 (E_RNA) where: Base-Base interactions energy: -222.444 where: short stacking energy: -110.993 Base-Backbone interact. energy: -2.088 local terms energy: -121.917522 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -4.793 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -748.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.227716 (E_RNA) where: Base-Base interactions energy: -514.405 where: short stacking energy: -219.953 Base-Backbone interact. energy: -0.387 local terms energy: -233.435369 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -67.260 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -719.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.884869 (E_RNA) where: Base-Base interactions energy: -506.061 where: short stacking energy: -220.279 Base-Backbone interact. energy: -0.066 local terms energy: -213.757612 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -691.656945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.656945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.656945 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.931 local terms energy: -215.293542 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -691.406155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.406155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.406155 (E_RNA) where: Base-Base interactions energy: -479.403 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.352 local terms energy: -211.650993 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -625.399425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.399425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.399425 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -178.986 Base-Backbone interact. energy: -1.484 local terms energy: -188.239388 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -613.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455152 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -165.998 Base-Backbone interact. energy: -1.222 local terms energy: -185.094733 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -621.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140286 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -189.410 Base-Backbone interact. energy: 1.423 local terms energy: -188.693886 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -400.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.837311 (E_RNA) where: Base-Base interactions energy: -244.636 where: short stacking energy: -117.564 Base-Backbone interact. energy: -1.041 local terms energy: -155.160256 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -382.204172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.204172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.204172 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.658 local terms energy: -147.010432 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.725 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: 182 Temperature: 1.350000 Total energy: -373.306496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.306496 (E_RNA) where: Base-Base interactions energy: -214.493 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.580 local terms energy: -158.233159 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -746.679065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.679065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.679065 (E_RNA) where: Base-Base interactions energy: -508.256 where: short stacking energy: -220.340 Base-Backbone interact. energy: -1.691 local terms energy: -236.731712 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -65.213 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -681.991093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.991093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.991093 (E_RNA) where: Base-Base interactions energy: -474.126 where: short stacking energy: -201.544 Base-Backbone interact. energy: -0.215 local terms energy: -207.650000 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -694.530555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.530555 (E_RNA) where: Base-Base interactions energy: -483.438 where: short stacking energy: -201.610 Base-Backbone interact. energy: -0.397 local terms energy: -210.695693 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -678.866579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.866579 (E_RNA) where: Base-Base interactions energy: -469.250 where: short stacking energy: -190.645 Base-Backbone interact. energy: -0.442 local terms energy: -209.173856 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -646.610528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.610528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.610528 (E_RNA) where: Base-Base interactions energy: -449.786 where: short stacking energy: -194.259 Base-Backbone interact. energy: 3.202 local terms energy: -200.026577 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -57.078 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -634.361373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.361373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.361373 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -189.386 Base-Backbone interact. energy: -3.102 local terms energy: -201.602495 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -588.159392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159392 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -168.187 Base-Backbone interact. energy: 0.789 local terms energy: -187.155395 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -458.141365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.141365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.141365 (E_RNA) where: Base-Base interactions energy: -304.003 where: short stacking energy: -131.883 Base-Backbone interact. energy: 0.160 local terms energy: -154.297986 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -385.155409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.155409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155409 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -113.680 Base-Backbone interact. energy: 0.684 local terms energy: -147.823644 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -331.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.138409 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -90.610 Base-Backbone interact. energy: 1.134 local terms energy: -135.443296 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -705.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.555012 (E_RNA) where: Base-Base interactions energy: -478.802 where: short stacking energy: -200.095 Base-Backbone interact. energy: -0.329 local terms energy: -226.424167 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -729.996899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.996899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.996899 (E_RNA) where: Base-Base interactions energy: -500.726 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.333 local terms energy: -228.937772 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -685.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.046926 (E_RNA) where: Base-Base interactions energy: -471.742 where: short stacking energy: -209.053 Base-Backbone interact. energy: -0.640 local terms energy: -212.665695 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -652.539172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.539172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.539172 (E_RNA) where: Base-Base interactions energy: -457.094 where: short stacking energy: -192.292 Base-Backbone interact. energy: -0.203 local terms energy: -195.241752 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -664.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.011933 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -205.564 Base-Backbone interact. energy: -0.876 local terms energy: -209.363659 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -55.806 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -610.756825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756825 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -168.032 Base-Backbone interact. energy: -1.308 local terms energy: -186.062501 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.107 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -600.381773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381773 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.970 local terms energy: -182.806028 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -433.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.014725 (E_RNA) where: Base-Base interactions energy: -278.740 where: short stacking energy: -114.836 Base-Backbone interact. energy: 1.726 local terms energy: -156.001316 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -377.181574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.181574 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -101.251 Base-Backbone interact. energy: -1.542 local terms energy: -142.825597 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -359.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.846938 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.778 local terms energy: -129.478110 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -14.054 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -715.197565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.197565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.197565 (E_RNA) where: Base-Base interactions energy: -482.187 where: short stacking energy: -202.345 Base-Backbone interact. energy: -0.333 local terms energy: -232.677039 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -716.266213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.266213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.266213 (E_RNA) where: Base-Base interactions energy: -484.398 where: short stacking energy: -208.794 Base-Backbone interact. energy: -0.016 local terms energy: -231.852590 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -712.741692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.741692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.741692 (E_RNA) where: Base-Base interactions energy: -490.119 where: short stacking energy: -198.155 Base-Backbone interact. energy: 1.492 local terms energy: -224.113985 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -682.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.354361 (E_RNA) where: Base-Base interactions energy: -461.594 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.944 local terms energy: -219.816029 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -51.809 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -670.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.824998 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -211.344 Base-Backbone interact. energy: -0.298 local terms energy: -204.082253 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -624.010531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.010531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.010531 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -178.676 Base-Backbone interact. energy: -0.405 local terms energy: -187.711778 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -613.039733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039733 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -168.957 Base-Backbone interact. energy: -1.716 local terms energy: -186.037191 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -407.537112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.537112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.537112 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.731 local terms energy: -155.261307 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -20.010 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: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -375.980868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980868 (E_RNA) where: Base-Base interactions energy: -212.706 where: short stacking energy: -97.757 Base-Backbone interact. energy: 1.479 local terms energy: -164.754304 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -27.359 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -341.583294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.583294 (E_RNA) where: Base-Base interactions energy: -209.801 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.662 local terms energy: -131.119872 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -14.180 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -715.903936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.903936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.903936 (E_RNA) where: Base-Base interactions energy: -512.208 where: short stacking energy: -207.911 Base-Backbone interact. energy: -0.392 local terms energy: -203.303882 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -703.840993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.840993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.840993 (E_RNA) where: Base-Base interactions energy: -480.809 where: short stacking energy: -213.618 Base-Backbone interact. energy: 0.231 local terms energy: -223.263733 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -710.762606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.762606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.762606 (E_RNA) where: Base-Base interactions energy: -497.473 where: short stacking energy: -205.436 Base-Backbone interact. energy: -0.239 local terms energy: -213.050753 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -64.049 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -687.530015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.530015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.530015 (E_RNA) where: Base-Base interactions energy: -476.100 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.119 local terms energy: -211.310854 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -688.122002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.122002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.122002 (E_RNA) where: Base-Base interactions energy: -474.648 where: short stacking energy: -214.352 Base-Backbone interact. energy: 0.919 local terms energy: -214.393269 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -59.756 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -615.122882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.122882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.122882 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -168.359 Base-Backbone interact. energy: -2.312 local terms energy: -185.163397 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -629.459532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.459532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.459532 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -188.040 Base-Backbone interact. energy: 0.809 local terms energy: -185.405918 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -53.024 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -414.689833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.689833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.689833 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -113.637 Base-Backbone interact. energy: -1.257 local terms energy: -149.893175 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -356.428193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428193 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.416 local terms energy: -152.714831 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -347.212702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.212702 (E_RNA) where: Base-Base interactions energy: -220.235 where: short stacking energy: -106.843 Base-Backbone interact. energy: -1.007 local terms energy: -125.970152 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -713.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.381984 (E_RNA) where: Base-Base interactions energy: -495.567 where: short stacking energy: -206.955 Base-Backbone interact. energy: -2.628 local terms energy: -215.186679 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -721.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.766779 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -198.893 Base-Backbone interact. energy: -0.504 local terms energy: -229.226211 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -719.244236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.244236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.244236 (E_RNA) where: Base-Base interactions energy: -509.446 where: short stacking energy: -218.979 Base-Backbone interact. energy: 0.131 local terms energy: -209.929873 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -60.918 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -671.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022848 (E_RNA) where: Base-Base interactions energy: -466.984 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.118 local terms energy: -203.921580 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -57.433 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: 187 Temperature: 1.100000 Total energy: -653.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.150153 (E_RNA) where: Base-Base interactions energy: -459.294 where: short stacking energy: -194.717 Base-Backbone interact. energy: 0.676 local terms energy: -194.532335 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -624.020480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.020480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.020480 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.688 local terms energy: -196.405748 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -46.553 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -549.772774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772774 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.550 local terms energy: -164.011012 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -398.149142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.149142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.149142 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -113.774 Base-Backbone interact. energy: -1.053 local terms energy: -142.340803 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -391.135458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.135458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.135458 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -116.191 Base-Backbone interact. energy: -1.433 local terms energy: -147.313716 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.365 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -356.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.397495 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -103.662 Base-Backbone interact. energy: -1.394 local terms energy: -128.149709 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -742.359133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.359133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.359133 (E_RNA) where: Base-Base interactions energy: -517.126 where: short stacking energy: -221.995 Base-Backbone interact. energy: -0.496 local terms energy: -224.737234 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -65.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -701.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.735135 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -190.754 Base-Backbone interact. energy: -1.220 local terms energy: -210.414518 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -690.551067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.551067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.551067 (E_RNA) where: Base-Base interactions energy: -478.835 where: short stacking energy: -210.432 Base-Backbone interact. energy: -0.087 local terms energy: -211.629213 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -688.286506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.286506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.286506 (E_RNA) where: Base-Base interactions energy: -474.064 where: short stacking energy: -200.903 Base-Backbone interact. energy: 0.334 local terms energy: -214.556842 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -57.688 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -644.953600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.953600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.953600 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -185.001 Base-Backbone interact. energy: -0.139 local terms energy: -205.015480 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -624.580956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.580956 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.322 local terms energy: -200.946094 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.371 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -526.391393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391393 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -158.552 Base-Backbone interact. energy: -1.752 local terms energy: -172.030290 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -36.354 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -457.237885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.237885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237885 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -148.429 Base-Backbone interact. energy: -1.435 local terms energy: -158.266627 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.430 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -391.053426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.053426 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -110.512 Base-Backbone interact. energy: 0.483 local terms energy: -146.317803 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.053 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -368.846930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.846930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.846930 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -93.128 Base-Backbone interact. energy: 0.134 local terms energy: -144.503185 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -730.900348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.900348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.900348 (E_RNA) where: Base-Base interactions energy: -499.659 where: short stacking energy: -217.276 Base-Backbone interact. energy: -0.430 local terms energy: -230.810680 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -65.949 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -690.614609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.614609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.614609 (E_RNA) where: Base-Base interactions energy: -456.212 where: short stacking energy: -190.899 Base-Backbone interact. energy: -0.545 local terms energy: -233.858039 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -678.958083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.958083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.958083 (E_RNA) where: Base-Base interactions energy: -469.624 where: short stacking energy: -187.267 Base-Backbone interact. energy: -0.710 local terms energy: -208.624038 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -56.451 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -695.164310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.164310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.164310 (E_RNA) where: Base-Base interactions energy: -474.790 where: short stacking energy: -214.275 Base-Backbone interact. energy: -0.142 local terms energy: -220.232676 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -59.495 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -663.585072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.585072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.585072 (E_RNA) where: Base-Base interactions energy: -463.771 where: short stacking energy: -214.474 Base-Backbone interact. energy: -0.038 local terms energy: -199.775441 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -59.526 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -636.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.134848 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -186.654 Base-Backbone interact. energy: -1.952 local terms energy: -205.666340 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -522.486395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.486395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.486395 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -152.364 Base-Backbone interact. energy: 1.014 local terms energy: -193.510511 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -390.331435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.331435 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -101.189 Base-Backbone interact. energy: 0.030 local terms energy: -148.934114 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -14.959 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -432.301853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.301853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.301853 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.393 local terms energy: -160.530107 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -383.224950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.224950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.224950 (E_RNA) where: Base-Base interactions energy: -238.606 where: short stacking energy: -104.098 Base-Backbone interact. energy: -2.494 local terms energy: -142.125358 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -752.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.817870 (E_RNA) where: Base-Base interactions energy: -518.894 where: short stacking energy: -222.131 Base-Backbone interact. energy: -0.803 local terms energy: -233.120522 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -67.283 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -694.192909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.192909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.192909 (E_RNA) where: Base-Base interactions energy: -475.682 where: short stacking energy: -197.672 Base-Backbone interact. energy: -0.897 local terms energy: -217.613560 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -688.456648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.456648 (E_RNA) where: Base-Base interactions energy: -466.224 where: short stacking energy: -195.035 Base-Backbone interact. energy: 0.291 local terms energy: -222.523369 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -58.489 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -666.084367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.084367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.084367 (E_RNA) where: Base-Base interactions energy: -472.109 where: short stacking energy: -195.475 Base-Backbone interact. energy: -1.522 local terms energy: -192.453673 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -638.719761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.719761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.719761 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -197.037 Base-Backbone interact. energy: -2.075 local terms energy: -191.240049 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -615.211552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.211552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211552 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.727 local terms energy: -204.400911 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -44.450 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -549.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258167 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -159.484 Base-Backbone interact. energy: -1.995 local terms energy: -192.838024 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -413.658671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.658671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.658671 (E_RNA) where: Base-Base interactions energy: -268.519 where: short stacking energy: -130.801 Base-Backbone interact. energy: 1.649 local terms energy: -146.788381 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -401.072965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.072965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.072965 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.795 local terms energy: -148.199536 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -24.766 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -331.273650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.273650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.273650 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.749 local terms energy: -122.960926 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -731.261824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.261824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.261824 (E_RNA) where: Base-Base interactions energy: -506.822 where: short stacking energy: -219.440 Base-Backbone interact. energy: -2.126 local terms energy: -222.313543 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -64.565 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: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -722.054342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.054342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.054342 (E_RNA) where: Base-Base interactions energy: -497.273 where: short stacking energy: -210.016 Base-Backbone interact. energy: -1.025 local terms energy: -223.757042 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -63.115 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -714.711868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.711868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.711868 (E_RNA) where: Base-Base interactions energy: -486.524 where: short stacking energy: -213.769 Base-Backbone interact. energy: 0.243 local terms energy: -228.430768 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -63.391 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: 191 Temperature: 1.050000 Total energy: -665.674685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.674685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.674685 (E_RNA) where: Base-Base interactions energy: -465.638 where: short stacking energy: -198.523 Base-Backbone interact. energy: -1.089 local terms energy: -198.948255 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -637.319689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.319689 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -192.171 Base-Backbone interact. energy: -0.904 local terms energy: -201.802252 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -636.370343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.370343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.370343 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -158.229 Base-Backbone interact. energy: -1.097 local terms energy: -200.888968 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -42.137 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -521.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214756 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -158.344 Base-Backbone interact. energy: -1.595 local terms energy: -167.925352 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.408 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -416.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.779526 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.936 local terms energy: -163.005491 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -398.341556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341556 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -97.469 Base-Backbone interact. energy: -2.234 local terms energy: -154.561296 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -19.741 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -267.564061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.564061 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -91.450 Base-Backbone interact. energy: 3.146 local terms energy: -123.315295 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -4.957 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -734.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.858780 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -212.473 Base-Backbone interact. energy: -0.526 local terms energy: -230.896985 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -65.346 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -742.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.436903 (E_RNA) where: Base-Base interactions energy: -505.586 where: short stacking energy: -213.094 Base-Backbone interact. energy: -2.575 local terms energy: -234.275764 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -687.721668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.721668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.721668 (E_RNA) where: Base-Base interactions energy: -470.165 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.075 local terms energy: -217.481879 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -659.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.401393 (E_RNA) where: Base-Base interactions energy: -454.845 where: short stacking energy: -194.350 Base-Backbone interact. energy: 0.626 local terms energy: -205.182341 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -633.643719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.643719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643719 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -190.150 Base-Backbone interact. energy: -1.118 local terms energy: -215.149171 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -56.423 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -624.083699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.083699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.083699 (E_RNA) where: Base-Base interactions energy: -450.154 where: short stacking energy: -166.013 Base-Backbone interact. energy: -1.107 local terms energy: -172.822591 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -429.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.904593 (E_RNA) where: Base-Base interactions energy: -274.476 where: short stacking energy: -124.959 Base-Backbone interact. energy: -3.037 local terms energy: -152.391766 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -21.910 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -486.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.625056 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -136.046 Base-Backbone interact. energy: -1.977 local terms energy: -165.207515 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -32.556 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: 192 Temperature: 1.300000 Total energy: -391.243374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.243374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243374 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -109.350 Base-Backbone interact. energy: 2.127 local terms energy: -143.320823 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -280.050602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.050602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.050602 (E_RNA) where: Base-Base interactions energy: -149.642 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.718 local terms energy: -129.690483 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -731.096100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.096100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.096100 (E_RNA) where: Base-Base interactions energy: -496.803 where: short stacking energy: -215.644 Base-Backbone interact. energy: -0.387 local terms energy: -233.905544 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -732.999414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.999414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.999414 (E_RNA) where: Base-Base interactions energy: -501.196 where: short stacking energy: -209.848 Base-Backbone interact. energy: -0.455 local terms energy: -231.348772 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -63.765 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -689.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.211520 (E_RNA) where: Base-Base interactions energy: -474.059 where: short stacking energy: -199.160 Base-Backbone interact. energy: -0.312 local terms energy: -214.840677 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -49.942 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -653.098900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098900 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.615 local terms energy: -211.533304 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -646.702933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.702933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.702933 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -181.747 Base-Backbone interact. energy: -0.177 local terms energy: -211.306996 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -618.043118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.043118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.043118 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -169.473 Base-Backbone interact. energy: 1.909 local terms energy: -186.201859 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -456.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.550574 (E_RNA) where: Base-Base interactions energy: -292.107 where: short stacking energy: -133.012 Base-Backbone interact. energy: -2.300 local terms energy: -162.143653 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -472.549637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549637 (E_RNA) where: Base-Base interactions energy: -307.299 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.222 local terms energy: -165.028479 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -378.745053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745053 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -98.383 Base-Backbone interact. energy: 0.444 local terms energy: -147.995989 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -25.452 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -271.653093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.653093 (E_RNA) where: Base-Base interactions energy: -136.425 where: short stacking energy: -78.322 Base-Backbone interact. energy: 1.949 local terms energy: -137.177612 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -720.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.273760 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -210.922 Base-Backbone interact. energy: 0.173 local terms energy: -239.723596 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -728.989464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.989464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.989464 (E_RNA) where: Base-Base interactions energy: -501.908 where: short stacking energy: -217.900 Base-Backbone interact. energy: 1.839 local terms energy: -228.919989 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -70.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -692.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.245636 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.077 local terms energy: -214.477899 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -640.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.672502 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.510 local terms energy: -195.647232 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -618.201832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.201832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.201832 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.907 local terms energy: -186.381438 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -642.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680215 (E_RNA) where: Base-Base interactions energy: -461.780 where: short stacking energy: -181.255 Base-Backbone interact. energy: -0.569 local terms energy: -180.330948 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -55.050 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -479.910968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.910968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.910968 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -127.166 Base-Backbone interact. energy: 2.251 local terms energy: -181.343657 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -436.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.950437 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -131.077 Base-Backbone interact. energy: 1.286 local terms energy: -157.277941 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -28.673 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -391.094781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.094781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.094781 (E_RNA) where: Base-Base interactions energy: -233.494 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.359 local terms energy: -157.241764 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -274.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.330568 (E_RNA) where: Base-Base interactions energy: -138.823 where: short stacking energy: -83.463 Base-Backbone interact. energy: -1.383 local terms energy: -134.124679 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -16.334 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -734.184440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.184440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.184440 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -225.800 Base-Backbone interact. energy: -1.070 local terms energy: -233.234773 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -710.442852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.442852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.442852 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -217.962 Base-Backbone interact. energy: -0.038 local terms energy: -218.646621 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -713.429460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.429460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.429460 (E_RNA) where: Base-Base interactions energy: -493.894 where: short stacking energy: -215.675 Base-Backbone interact. energy: -1.283 local terms energy: -218.252843 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -646.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.632836 (E_RNA) where: Base-Base interactions energy: -446.968 where: short stacking energy: -191.860 Base-Backbone interact. energy: 1.947 local terms energy: -201.612121 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -54.696 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -632.114035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.114035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.114035 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -167.358 Base-Backbone interact. energy: -1.723 local terms energy: -203.096413 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -641.050346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.050346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.050346 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -189.459 Base-Backbone interact. energy: -0.085 local terms energy: -199.055564 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -52.361 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: 195 Temperature: 1.200000 Total energy: -502.952118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.952118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.952118 (E_RNA) where: Base-Base interactions energy: -329.883 where: short stacking energy: -155.254 Base-Backbone interact. energy: -1.054 local terms energy: -172.015047 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -421.799888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.799888 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -128.927 Base-Backbone interact. energy: 1.672 local terms energy: -160.561026 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -406.975317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.975317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.975317 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.121 local terms energy: -145.969727 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -254.859468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.859468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.859468 (E_RNA) where: Base-Base interactions energy: -128.202 where: short stacking energy: -59.116 Base-Backbone interact. energy: 1.383 local terms energy: -128.040220 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.586 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -730.705003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.705003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.705003 (E_RNA) where: Base-Base interactions energy: -506.777 where: short stacking energy: -218.348 Base-Backbone interact. energy: -0.998 local terms energy: -222.929917 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -734.016216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016216 (E_RNA) where: Base-Base interactions energy: -507.538 where: short stacking energy: -216.333 Base-Backbone interact. energy: -0.734 local terms energy: -225.744657 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -705.794836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.794836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.794836 (E_RNA) where: Base-Base interactions energy: -476.819 where: short stacking energy: -213.489 Base-Backbone interact. energy: -1.056 local terms energy: -227.919757 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -644.867185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.867185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.867185 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.254 local terms energy: -211.754968 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -58.474 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: 196 Temperature: 1.100000 Total energy: -651.158957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.158957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.158957 (E_RNA) where: Base-Base interactions energy: -458.175 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.549 local terms energy: -192.434703 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -633.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.373705 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -172.354 Base-Backbone interact. energy: -1.012 local terms energy: -200.834459 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -453.227287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.227287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227287 (E_RNA) where: Base-Base interactions energy: -287.067 where: short stacking energy: -131.808 Base-Backbone interact. energy: -1.192 local terms energy: -164.968979 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -443.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778493 (E_RNA) where: Base-Base interactions energy: -317.823 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.139 local terms energy: -125.816299 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -405.263983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.263983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.263983 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -116.374 Base-Backbone interact. energy: 1.994 local terms energy: -157.790674 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -21.911 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -289.292525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.292525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.292525 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.773 local terms energy: -140.551373 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -7.138 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -737.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.227354 (E_RNA) where: Base-Base interactions energy: -507.888 where: short stacking energy: -226.183 Base-Backbone interact. energy: -1.045 local terms energy: -228.294738 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -66.459 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -734.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.711199 (E_RNA) where: Base-Base interactions energy: -490.558 where: short stacking energy: -216.986 Base-Backbone interact. energy: -0.255 local terms energy: -243.897593 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -70.252 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -708.637001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.637001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.637001 (E_RNA) where: Base-Base interactions energy: -498.174 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.130 local terms energy: -210.332957 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -654.156906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.156906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.156906 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -182.460 Base-Backbone interact. energy: -1.746 local terms energy: -204.664154 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -617.004011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.004011 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.467 local terms energy: -194.696264 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -606.103645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.103645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103645 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.587 local terms energy: -192.739530 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -442.462695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.462695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.462695 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.786 local terms energy: -168.893914 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -434.632993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.632993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.632993 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -118.713 Base-Backbone interact. energy: -1.134 local terms energy: -167.201652 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -475.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.030697 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -143.059 Base-Backbone interact. energy: 2.263 local terms energy: -146.629145 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -24.003 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -296.596604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.596604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.596604 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -83.911 Base-Backbone interact. energy: 1.496 local terms energy: -137.004708 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -750.694435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.694435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.694435 (E_RNA) where: Base-Base interactions energy: -512.478 where: short stacking energy: -222.796 Base-Backbone interact. energy: -1.062 local terms energy: -237.154506 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -715.665180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.665180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.665180 (E_RNA) where: Base-Base interactions energy: -487.180 where: short stacking energy: -212.718 Base-Backbone interact. energy: -2.295 local terms energy: -226.190406 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -64.037 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -710.269801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.269801 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -194.365 Base-Backbone interact. energy: -0.842 local terms energy: -241.823085 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -657.475945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.475945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.475945 (E_RNA) where: Base-Base interactions energy: -458.895 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.838 local terms energy: -197.742550 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -46.870 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -639.265257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.265257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.265257 (E_RNA) where: Base-Base interactions energy: -462.264 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.721 local terms energy: -176.280659 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -43.019 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -593.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782075 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.312 local terms energy: -189.753551 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -487.248647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.248647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248647 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.967 local terms energy: -173.453402 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -420.044998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.044998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.044998 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -122.506 Base-Backbone interact. energy: 1.278 local terms energy: -134.786482 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -16.488 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -479.073676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.073676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073676 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -133.499 Base-Backbone interact. energy: -1.300 local terms energy: -163.374732 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -301.454526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.454526 (E_RNA) where: Base-Base interactions energy: -153.483 where: short stacking energy: -83.309 Base-Backbone interact. energy: -1.052 local terms energy: -146.919818 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -755.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.555215 (E_RNA) where: Base-Base interactions energy: -500.736 where: short stacking energy: -226.878 Base-Backbone interact. energy: -0.657 local terms energy: -254.162218 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -730.956599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.956599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.956599 (E_RNA) where: Base-Base interactions energy: -511.239 where: short stacking energy: -216.672 Base-Backbone interact. energy: -0.135 local terms energy: -219.582014 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -695.766063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.766063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.766063 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -197.325 Base-Backbone interact. energy: -0.387 local terms energy: -223.372853 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -60.390 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -661.997177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.997177 (E_RNA) where: Base-Base interactions energy: -456.329 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.232 local terms energy: -205.435824 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -635.494128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.494128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.494128 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.448 local terms energy: -205.693497 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -52.058 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -604.019003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.019003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019003 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -161.737 Base-Backbone interact. energy: -1.251 local terms energy: -188.863255 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -494.830532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.830532 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -139.455 Base-Backbone interact. energy: 0.661 local terms energy: -170.158924 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -510.652844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652844 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -132.870 Base-Backbone interact. energy: 0.383 local terms energy: -178.681364 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -434.808733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.808733 (E_RNA) where: Base-Base interactions energy: -280.606 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.853 local terms energy: -153.349037 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -292.827297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.827297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.827297 (E_RNA) where: Base-Base interactions energy: -167.625 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.015 local terms energy: -125.187629 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -756.477626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.477626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.477626 (E_RNA) where: Base-Base interactions energy: -505.913 where: short stacking energy: -230.932 Base-Backbone interact. energy: -1.182 local terms energy: -249.383000 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -725.783512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.783512 (E_RNA) where: Base-Base interactions energy: -511.190 where: short stacking energy: -201.750 Base-Backbone interact. energy: -1.081 local terms energy: -213.512201 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -685.305680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.305680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.305680 (E_RNA) where: Base-Base interactions energy: -477.798 where: short stacking energy: -216.599 Base-Backbone interact. energy: 0.187 local terms energy: -207.695274 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -701.883883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.883883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.883883 (E_RNA) where: Base-Base interactions energy: -469.190 where: short stacking energy: -221.193 Base-Backbone interact. energy: -0.099 local terms energy: -232.595296 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -663.124502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.124502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.124502 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -189.642 Base-Backbone interact. energy: 0.109 local terms energy: -191.989375 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -52.713 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -613.327655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.327655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.327655 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -164.511 Base-Backbone interact. energy: -1.161 local terms energy: -194.448034 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -541.121925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121925 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.841 local terms energy: -184.783301 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -497.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183091 (E_RNA) where: Base-Base interactions energy: -343.491 where: short stacking energy: -135.923 Base-Backbone interact. energy: -1.574 local terms energy: -152.117871 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -412.869572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.869572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.869572 (E_RNA) where: Base-Base interactions energy: -272.639 where: short stacking energy: -120.130 Base-Backbone interact. energy: 1.452 local terms energy: -141.681780 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -7.729 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -264.438946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.438946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.438946 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.152 local terms energy: -131.077911 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -752.267169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.267169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.267169 (E_RNA) where: Base-Base interactions energy: -503.177 where: short stacking energy: -227.308 Base-Backbone interact. energy: -0.921 local terms energy: -248.170021 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -69.480 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -716.279478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.279478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.279478 (E_RNA) where: Base-Base interactions energy: -504.590 where: short stacking energy: -205.254 Base-Backbone interact. energy: -0.878 local terms energy: -210.811668 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -58.774 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -695.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.302052 (E_RNA) where: Base-Base interactions energy: -460.829 where: short stacking energy: -196.551 Base-Backbone interact. energy: -2.165 local terms energy: -232.307771 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -58.666 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -660.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.719651 (E_RNA) where: Base-Base interactions energy: -468.172 where: short stacking energy: -181.663 Base-Backbone interact. energy: 2.373 local terms energy: -194.920417 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.301 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -670.888874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.888874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.888874 (E_RNA) where: Base-Base interactions energy: -481.318 where: short stacking energy: -179.400 Base-Backbone interact. energy: 0.839 local terms energy: -190.410669 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.551 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -550.566398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566398 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.920 local terms energy: -190.440035 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -589.581595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581595 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -158.313 Base-Backbone interact. energy: -1.231 local terms energy: -192.828615 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -38.640 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: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -440.540224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.540224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.540224 (E_RNA) where: Base-Base interactions energy: -281.535 where: short stacking energy: -122.270 Base-Backbone interact. energy: 0.514 local terms energy: -159.519616 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -28.392 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -385.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.122761 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.279 local terms energy: -146.077010 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -263.176054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.176054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.176054 (E_RNA) where: Base-Base interactions energy: -124.972 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.614 local terms energy: -137.589948 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -740.405363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.405363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.405363 (E_RNA) where: Base-Base interactions energy: -507.062 where: short stacking energy: -226.340 Base-Backbone interact. energy: -0.487 local terms energy: -232.856231 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -69.714 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -707.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.801238 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -217.291 Base-Backbone interact. energy: -1.157 local terms energy: -219.841813 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -698.407778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.407778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407778 (E_RNA) where: Base-Base interactions energy: -483.035 where: short stacking energy: -212.070 Base-Backbone interact. energy: -0.509 local terms energy: -214.863721 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -57.318 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -657.432524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.432524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.432524 (E_RNA) where: Base-Base interactions energy: -457.021 where: short stacking energy: -184.974 Base-Backbone interact. energy: -1.656 local terms energy: -198.756362 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -49.124 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -660.686671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.686671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.686671 (E_RNA) where: Base-Base interactions energy: -459.520 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.698 local terms energy: -200.468501 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -557.216883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216883 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -169.241 Base-Backbone interact. energy: 0.637 local terms energy: -187.161921 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -593.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334544 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -158.060 Base-Backbone interact. energy: -2.198 local terms energy: -186.379475 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -441.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.100217 (E_RNA) where: Base-Base interactions energy: -282.781 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.241 local terms energy: -158.077437 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -379.564395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.564395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.564395 (E_RNA) where: Base-Base interactions energy: -220.211 where: short stacking energy: -89.177 Base-Backbone interact. energy: 0.948 local terms energy: -160.301426 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.895 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -276.131740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.131740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131740 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -87.006 Base-Backbone interact. energy: -1.089 local terms energy: -125.942060 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -2.974 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -741.557525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.557525 (E_RNA) where: Base-Base interactions energy: -515.890 where: short stacking energy: -227.910 Base-Backbone interact. energy: -1.150 local terms energy: -224.518383 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -714.335048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.335048 (E_RNA) where: Base-Base interactions energy: -487.576 where: short stacking energy: -213.439 Base-Backbone interact. energy: 0.136 local terms energy: -226.895745 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -57.732 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -708.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.737510 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -200.896 Base-Backbone interact. energy: -0.273 local terms energy: -212.435177 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -660.889195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.889195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.889195 (E_RNA) where: Base-Base interactions energy: -459.084 where: short stacking energy: -186.598 Base-Backbone interact. energy: -0.179 local terms energy: -201.626062 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -668.821947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.821947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.821947 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -192.396 Base-Backbone interact. energy: -0.730 local terms energy: -225.955104 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -61.126 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -614.664623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.664623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664623 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -186.030 Base-Backbone interact. energy: -0.288 local terms energy: -201.328427 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -524.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128097 (E_RNA) where: Base-Base interactions energy: -342.188 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.270 local terms energy: -181.669784 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -390.902686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902686 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.805 local terms energy: -166.826798 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -454.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.999582 (E_RNA) where: Base-Base interactions energy: -289.229 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.420 local terms energy: -164.349921 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -285.313630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.313630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313630 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.134 local terms energy: -134.311429 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -741.473623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.473623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.473623 (E_RNA) where: Base-Base interactions energy: -513.549 where: short stacking energy: -211.766 Base-Backbone interact. energy: -0.508 local terms energy: -227.415941 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -63.578 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -717.551597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.551597 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -215.680 Base-Backbone interact. energy: -0.248 local terms energy: -214.470680 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -702.917470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.917470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.917470 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -205.112 Base-Backbone interact. energy: -2.672 local terms energy: -237.911713 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -658.018029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.018029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.018029 (E_RNA) where: Base-Base interactions energy: -449.993 where: short stacking energy: -189.663 Base-Backbone interact. energy: 1.166 local terms energy: -209.190107 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -636.043261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.043261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.043261 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -183.811 Base-Backbone interact. energy: -1.088 local terms energy: -207.369507 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -672.006712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.006712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.006712 (E_RNA) where: Base-Base interactions energy: -459.093 where: short stacking energy: -206.967 Base-Backbone interact. energy: 0.192 local terms energy: -213.106349 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -62.623 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -520.425871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.425871 (E_RNA) where: Base-Base interactions energy: -345.479 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.411 local terms energy: -174.536474 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -409.017467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.017467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.017467 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.251 local terms energy: -155.218644 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -389.157839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157839 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -106.256 Base-Backbone interact. energy: 0.333 local terms energy: -123.820381 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -277.072063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.072063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.072063 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.248 local terms energy: -130.841795 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -728.776999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.776999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.776999 (E_RNA) where: Base-Base interactions energy: -494.763 where: short stacking energy: -209.075 Base-Backbone interact. energy: -0.137 local terms energy: -233.876434 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -706.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.792424 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -209.410 Base-Backbone interact. energy: -1.897 local terms energy: -213.960207 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -56.480 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -703.355598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.355598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.355598 (E_RNA) where: Base-Base interactions energy: -490.764 where: short stacking energy: -209.728 Base-Backbone interact. energy: -1.735 local terms energy: -210.856513 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -64.431 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -667.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.817189 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -190.683 Base-Backbone interact. energy: -0.408 local terms energy: -213.137015 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -623.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.170796 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -194.148 Base-Backbone interact. energy: 2.271 local terms energy: -192.513923 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -660.468803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.468803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.468803 (E_RNA) where: Base-Base interactions energy: -453.739 where: short stacking energy: -200.206 Base-Backbone interact. energy: -0.811 local terms energy: -205.918620 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -63.154 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -538.710030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.710030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710030 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.405 local terms energy: -186.473001 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -433.222628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.222628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.222628 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.705 local terms energy: -171.008889 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -30.049 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -324.673512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.673512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.673512 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -93.309 Base-Backbone interact. energy: 2.326 local terms energy: -145.989378 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -268.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.636569 (E_RNA) where: Base-Base interactions energy: -134.069 where: short stacking energy: -75.814 Base-Backbone interact. energy: -2.299 local terms energy: -132.267786 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -726.035754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.035754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.035754 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.311 local terms energy: -236.513526 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -704.947153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.947153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.947153 (E_RNA) where: Base-Base interactions energy: -483.104 where: short stacking energy: -215.669 Base-Backbone interact. energy: -1.100 local terms energy: -220.742934 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -674.500850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.500850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.500850 (E_RNA) where: Base-Base interactions energy: -475.727 where: short stacking energy: -200.539 Base-Backbone interact. energy: -1.944 local terms energy: -196.829813 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -686.071091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.071091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.071091 (E_RNA) where: Base-Base interactions energy: -467.968 where: short stacking energy: -195.323 Base-Backbone interact. energy: -1.189 local terms energy: -216.913722 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -668.617838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.617838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.617838 (E_RNA) where: Base-Base interactions energy: -466.577 where: short stacking energy: -213.645 Base-Backbone interact. energy: -0.222 local terms energy: -201.818365 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -602.754392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754392 (E_RNA) where: Base-Base interactions energy: -422.910 where: short stacking energy: -180.857 Base-Backbone interact. energy: -0.838 local terms energy: -179.005754 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -38.556 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -529.759505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.759505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.759505 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -145.770 Base-Backbone interact. energy: -1.105 local terms energy: -183.474774 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -484.137546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.137546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137546 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -144.505 Base-Backbone interact. energy: -1.737 local terms energy: -171.831492 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -291.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.702801 (E_RNA) where: Base-Base interactions energy: -160.904 where: short stacking energy: -109.235 Base-Backbone interact. energy: 3.045 local terms energy: -133.843913 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.917 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -284.207175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.207175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.207175 (E_RNA) where: Base-Base interactions energy: -143.999 where: short stacking energy: -89.690 Base-Backbone interact. energy: -1.565 local terms energy: -138.643733 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -720.544324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.544324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.544324 (E_RNA) where: Base-Base interactions energy: -505.329 where: short stacking energy: -230.439 Base-Backbone interact. energy: -0.784 local terms energy: -214.431270 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -60.643 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -704.147615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.147615 (E_RNA) where: Base-Base interactions energy: -484.719 where: short stacking energy: -210.989 Base-Backbone interact. energy: -0.515 local terms energy: -218.913753 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -62.228 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: 207 Temperature: 1.000000 Total energy: -673.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.989957 (E_RNA) where: Base-Base interactions energy: -472.849 where: short stacking energy: -193.316 Base-Backbone interact. energy: -0.746 local terms energy: -200.394519 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -676.097311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.097311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.097311 (E_RNA) where: Base-Base interactions energy: -478.653 where: short stacking energy: -194.192 Base-Backbone interact. energy: -0.419 local terms energy: -197.025393 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -49.163 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -681.859180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.859180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.859180 (E_RNA) where: Base-Base interactions energy: -479.493 where: short stacking energy: -193.377 Base-Backbone interact. energy: -0.121 local terms energy: -202.244878 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -52.132 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -522.587529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.587529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587529 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.600 local terms energy: -174.913310 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -590.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597085 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.885 local terms energy: -177.292049 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -453.318854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.318854 (E_RNA) where: Base-Base interactions energy: -291.134 where: short stacking energy: -135.182 Base-Backbone interact. energy: -1.038 local terms energy: -161.147398 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -30.183 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -289.050400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.050400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.050400 (E_RNA) where: Base-Base interactions energy: -153.152 where: short stacking energy: -80.881 Base-Backbone interact. energy: -0.827 local terms energy: -135.071313 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -270.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.861499 (E_RNA) where: Base-Base interactions energy: -133.029 where: short stacking energy: -95.647 Base-Backbone interact. energy: -2.965 local terms energy: -134.867341 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -726.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.531711 (E_RNA) where: Base-Base interactions energy: -500.939 where: short stacking energy: -226.429 Base-Backbone interact. energy: -0.293 local terms energy: -225.300047 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -62.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -697.534157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.534157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.534157 (E_RNA) where: Base-Base interactions energy: -466.712 where: short stacking energy: -206.543 Base-Backbone interact. energy: -0.652 local terms energy: -230.170055 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -66.784 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -666.400736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.400736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.400736 (E_RNA) where: Base-Base interactions energy: -450.937 where: short stacking energy: -196.648 Base-Backbone interact. energy: -0.649 local terms energy: -214.815223 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -55.503 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -660.858504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.858504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.858504 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.492 local terms energy: -220.164359 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -678.449970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.449970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.449970 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -198.096 Base-Backbone interact. energy: -0.498 local terms energy: -215.056162 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -569.224994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224994 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -163.521 Base-Backbone interact. energy: 0.196 local terms energy: -193.177505 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -39.047 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -589.754538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754538 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.881 local terms energy: -170.317813 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -447.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.289807 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.086 local terms energy: -155.792899 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -286.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.375043 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -82.773 Base-Backbone interact. energy: -1.528 local terms energy: -139.003985 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -11.496 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -275.466342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.466342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.466342 (E_RNA) where: Base-Base interactions energy: -148.053 where: short stacking energy: -65.056 Base-Backbone interact. energy: -1.374 local terms energy: -126.039452 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -728.972266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.972266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972266 (E_RNA) where: Base-Base interactions energy: -501.947 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.054 local terms energy: -225.970938 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -57.646 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: 209 Temperature: 0.950000 Total energy: -709.463958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.463958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.463958 (E_RNA) where: Base-Base interactions energy: -486.709 where: short stacking energy: -218.653 Base-Backbone interact. energy: -0.009 local terms energy: -222.746873 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -706.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.047901 (E_RNA) where: Base-Base interactions energy: -485.518 where: short stacking energy: -196.409 Base-Backbone interact. energy: -0.691 local terms energy: -219.838260 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -59.970 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -686.901605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.901605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.901605 (E_RNA) where: Base-Base interactions energy: -476.799 where: short stacking energy: -198.829 Base-Backbone interact. energy: -1.220 local terms energy: -208.883001 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -56.051 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -658.051090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.051090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.051090 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -198.704 Base-Backbone interact. energy: -1.074 local terms energy: -197.045989 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -601.733706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733706 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.730 local terms energy: -188.492377 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -529.136156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136156 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.109 local terms energy: -187.802127 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -452.058678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.058678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058678 (E_RNA) where: Base-Base interactions energy: -280.813 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.016 local terms energy: -171.229991 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -303.380478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.380478 (E_RNA) where: Base-Base interactions energy: -169.408 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.783 local terms energy: -133.190113 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -28.037 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -287.041303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041303 (E_RNA) where: Base-Base interactions energy: -161.868 where: short stacking energy: -90.439 Base-Backbone interact. energy: -2.134 local terms energy: -123.038912 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -727.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.431479 (E_RNA) where: Base-Base interactions energy: -494.948 where: short stacking energy: -218.480 Base-Backbone interact. energy: 0.240 local terms energy: -232.723694 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -65.534 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -696.018344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.018344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.018344 (E_RNA) where: Base-Base interactions energy: -470.906 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.805 local terms energy: -224.307478 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -691.495909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.495909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.495909 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -215.882 Base-Backbone interact. energy: -0.051 local terms energy: -214.277994 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -687.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.385158 (E_RNA) where: Base-Base interactions energy: -483.611 where: short stacking energy: -204.104 Base-Backbone interact. energy: -1.081 local terms energy: -202.692862 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -650.883361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.883361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.883361 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.667 local terms energy: -204.899388 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -581.297941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.297941 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.848 local terms energy: -192.516233 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -38.488 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -546.115702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115702 (E_RNA) where: Base-Base interactions energy: -354.020 where: short stacking energy: -147.494 Base-Backbone interact. energy: -1.987 local terms energy: -190.108536 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -42.738 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -454.011479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011479 (E_RNA) where: Base-Base interactions energy: -289.600 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.687 local terms energy: -163.724347 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -27.939 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -305.779344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.779344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.779344 (E_RNA) where: Base-Base interactions energy: -174.380 where: short stacking energy: -97.516 Base-Backbone interact. energy: -1.098 local terms energy: -130.301560 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -7.245 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -275.945401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945401 (E_RNA) where: Base-Base interactions energy: -142.384 where: short stacking energy: -80.916 Base-Backbone interact. energy: -1.242 local terms energy: -132.319318 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -748.905643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.905643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.905643 (E_RNA) where: Base-Base interactions energy: -521.150 where: short stacking energy: -219.270 Base-Backbone interact. energy: -0.405 local terms energy: -227.351467 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -63.125 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -701.059292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.059292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.059292 (E_RNA) where: Base-Base interactions energy: -496.917 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.214 local terms energy: -203.928818 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -55.191 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -687.121745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.121745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.121745 (E_RNA) where: Base-Base interactions energy: -474.342 where: short stacking energy: -203.207 Base-Backbone interact. energy: -0.457 local terms energy: -212.323079 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -682.454895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.454895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.454895 (E_RNA) where: Base-Base interactions energy: -469.319 where: short stacking energy: -206.559 Base-Backbone interact. energy: -1.245 local terms energy: -211.890582 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -626.025945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.025945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.025945 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -188.800 Base-Backbone interact. energy: 0.117 local terms energy: -187.004316 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -49.586 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -602.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316621 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.996 local terms energy: -189.764046 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -43.223 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -541.713437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713437 (E_RNA) where: Base-Base interactions energy: -347.644 where: short stacking energy: -151.389 Base-Backbone interact. energy: 3.025 local terms energy: -197.094190 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -421.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.090115 (E_RNA) where: Base-Base interactions energy: -277.340 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.442 local terms energy: -144.192736 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -305.943397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943397 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -97.068 Base-Backbone interact. energy: 0.506 local terms energy: -133.548858 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -272.250257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.250257 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.654 local terms energy: -134.462786 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -730.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.384599 (E_RNA) where: Base-Base interactions energy: -509.157 where: short stacking energy: -201.343 Base-Backbone interact. energy: -2.543 local terms energy: -218.685042 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -704.722412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.722412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.722412 (E_RNA) where: Base-Base interactions energy: -484.609 where: short stacking energy: -212.159 Base-Backbone interact. energy: 0.649 local terms energy: -220.762618 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -696.684517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.684517 (E_RNA) where: Base-Base interactions energy: -476.915 where: short stacking energy: -204.162 Base-Backbone interact. energy: -1.102 local terms energy: -218.667245 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -672.824047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.824047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.824047 (E_RNA) where: Base-Base interactions energy: -467.032 where: short stacking energy: -204.519 Base-Backbone interact. energy: -1.206 local terms energy: -204.585319 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -56.140 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -636.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.687086 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -181.957 Base-Backbone interact. energy: 0.144 local terms energy: -203.142687 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -57.044 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -621.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627625 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -183.258 Base-Backbone interact. energy: -2.235 local terms energy: -194.928797 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -439.626251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.626251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.626251 (E_RNA) where: Base-Base interactions energy: -280.202 where: short stacking energy: -130.772 Base-Backbone interact. energy: 1.826 local terms energy: -161.250646 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.820488 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.291 local terms energy: -174.236499 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -315.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.107603 (E_RNA) where: Base-Base interactions energy: -172.521 where: short stacking energy: -89.201 Base-Backbone interact. energy: -1.187 local terms energy: -141.400060 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -271.405819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405819 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -91.736 Base-Backbone interact. energy: 2.006 local terms energy: -123.830047 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -747.520420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.520420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.520420 (E_RNA) where: Base-Base interactions energy: -510.019 where: short stacking energy: -227.865 Base-Backbone interact. energy: -1.585 local terms energy: -235.916172 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -64.250 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -706.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.712676 (E_RNA) where: Base-Base interactions energy: -482.078 where: short stacking energy: -210.316 Base-Backbone interact. energy: 1.062 local terms energy: -225.696509 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -697.908085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.908085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.908085 (E_RNA) where: Base-Base interactions energy: -481.081 where: short stacking energy: -210.716 Base-Backbone interact. energy: 2.850 local terms energy: -219.677111 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -674.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.373165 (E_RNA) where: Base-Base interactions energy: -470.940 where: short stacking energy: -202.823 Base-Backbone interact. energy: -0.553 local terms energy: -202.879842 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -56.834 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -648.155559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.155559 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -186.669 Base-Backbone interact. energy: -0.877 local terms energy: -211.982872 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -50.244 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -606.454785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454785 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.702 local terms energy: -193.002694 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -472.417590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417590 (E_RNA) where: Base-Base interactions energy: -291.597 where: short stacking energy: -131.324 Base-Backbone interact. energy: 0.033 local terms energy: -180.853697 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -515.648854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648854 (E_RNA) where: Base-Base interactions energy: -336.656 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.527 local terms energy: -178.465658 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -281.937532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.937532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.937532 (E_RNA) where: Base-Base interactions energy: -136.719 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.556 local terms energy: -144.662361 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -246.741293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.741293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.741293 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -67.455 Base-Backbone interact. energy: -1.888 local terms energy: -130.568513 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: 7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -737.136162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.136162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.136162 (E_RNA) where: Base-Base interactions energy: -508.772 where: short stacking energy: -220.371 Base-Backbone interact. energy: -1.387 local terms energy: -226.976851 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -64.287 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -701.338696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.338696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.338696 (E_RNA) where: Base-Base interactions energy: -488.528 where: short stacking energy: -218.919 Base-Backbone interact. energy: -0.377 local terms energy: -212.433320 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -712.018485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.018485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.018485 (E_RNA) where: Base-Base interactions energy: -486.258 where: short stacking energy: -210.660 Base-Backbone interact. energy: -1.249 local terms energy: -224.510966 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -65.532 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -659.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.733969 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -195.322 Base-Backbone interact. energy: 0.353 local terms energy: -216.888479 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -631.005234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.005234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.005234 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -183.099 Base-Backbone interact. energy: 0.663 local terms energy: -193.910831 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.613 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -621.683881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.683881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683881 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -182.037 Base-Backbone interact. energy: 1.302 local terms energy: -210.713058 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -506.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169582 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.415 local terms energy: -166.937110 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -463.901716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.901716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.901716 (E_RNA) where: Base-Base interactions energy: -294.438 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.641 local terms energy: -168.821896 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -298.540688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.540688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.540688 (E_RNA) where: Base-Base interactions energy: -165.647 where: short stacking energy: -75.671 Base-Backbone interact. energy: 1.868 local terms energy: -134.761268 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -268.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.678067 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -75.228 Base-Backbone interact. energy: 0.516 local terms energy: -119.595596 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -736.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.748675 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -213.503 Base-Backbone interact. energy: 0.349 local terms energy: -226.919519 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -696.690999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.690999 (E_RNA) where: Base-Base interactions energy: -482.234 where: short stacking energy: -200.192 Base-Backbone interact. energy: -2.008 local terms energy: -212.449568 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -705.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.359628 (E_RNA) where: Base-Base interactions energy: -466.031 where: short stacking energy: -209.582 Base-Backbone interact. energy: -0.231 local terms energy: -239.098470 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -673.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.105289 (E_RNA) where: Base-Base interactions energy: -455.064 where: short stacking energy: -202.319 Base-Backbone interact. energy: -1.147 local terms energy: -216.893915 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -61.242 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -647.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.289793 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -182.436 Base-Backbone interact. energy: -0.324 local terms energy: -205.912874 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -539.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654012 (E_RNA) where: Base-Base interactions energy: -345.814 where: short stacking energy: -158.692 Base-Backbone interact. energy: 0.103 local terms energy: -193.943052 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -608.792310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792310 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -180.717 Base-Backbone interact. energy: -1.073 local terms energy: -179.198268 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -44.213 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -448.264117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.264117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.264117 (E_RNA) where: Base-Base interactions energy: -292.716 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.746 local terms energy: -154.802572 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -288.580118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.580118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580118 (E_RNA) where: Base-Base interactions energy: -137.924 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.889 local terms energy: -149.767568 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -243.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.635534 (E_RNA) where: Base-Base interactions energy: -103.859 where: short stacking energy: -53.644 Base-Backbone interact. energy: 1.256 local terms energy: -141.032300 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -22.229 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -717.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.141677 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -193.877 Base-Backbone interact. energy: -1.148 local terms energy: -230.793008 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -60.769 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -720.468061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.468061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.468061 (E_RNA) where: Base-Base interactions energy: -494.335 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.590 local terms energy: -225.543915 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -694.771619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.771619 (E_RNA) where: Base-Base interactions energy: -474.065 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.810 local terms energy: -219.896567 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -669.549881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.549881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.549881 (E_RNA) where: Base-Base interactions energy: -456.241 where: short stacking energy: -206.459 Base-Backbone interact. energy: -1.602 local terms energy: -211.707034 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -640.827088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.827088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827088 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -178.187 Base-Backbone interact. energy: -1.403 local terms energy: -196.760558 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -49.162 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -531.794323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794323 (E_RNA) where: Base-Base interactions energy: -342.076 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.342 local terms energy: -189.375918 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -578.926432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926432 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -167.016 Base-Backbone interact. energy: -1.142 local terms energy: -189.929432 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -414.379412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.379412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.379412 (E_RNA) where: Base-Base interactions energy: -281.646 where: short stacking energy: -126.788 Base-Backbone interact. energy: 0.243 local terms energy: -132.976981 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -310.322808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.322808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.322808 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -99.149 Base-Backbone interact. energy: 0.066 local terms energy: -146.510030 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -20.581 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -289.697032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697032 (E_RNA) where: Base-Base interactions energy: -157.450 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.218 local terms energy: -132.029535 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -7.204 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -736.861814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.861814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.861814 (E_RNA) where: Base-Base interactions energy: -512.065 where: short stacking energy: -213.904 Base-Backbone interact. energy: -1.312 local terms energy: -223.485224 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -716.326182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.326182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.326182 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -225.351 Base-Backbone interact. energy: -0.065 local terms energy: -218.301193 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -65.308 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -704.327421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.327421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.327421 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -210.311 Base-Backbone interact. energy: -0.031 local terms energy: -225.325692 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -681.462531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.462531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.462531 (E_RNA) where: Base-Base interactions energy: -458.282 where: short stacking energy: -205.538 Base-Backbone interact. energy: -0.049 local terms energy: -223.130969 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -59.484 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -627.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.126947 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -191.983 Base-Backbone interact. energy: -0.216 local terms energy: -203.063469 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -55.245 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -633.138185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.138185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138185 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -162.307 Base-Backbone interact. energy: -1.746 local terms energy: -194.265260 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -519.367308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.367308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.367308 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -167.954 Base-Backbone interact. energy: -1.056 local terms energy: -175.120803 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -429.929039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.929039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.929039 (E_RNA) where: Base-Base interactions energy: -267.087 where: short stacking energy: -127.303 Base-Backbone interact. energy: 2.237 local terms energy: -165.079468 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -291.697441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.697441 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.253 local terms energy: -138.725698 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -30.627 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -281.236053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.236053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.236053 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -86.284 Base-Backbone interact. energy: -1.448 local terms energy: -113.513874 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -745.029758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.029758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.029758 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -219.931 Base-Backbone interact. energy: -1.383 local terms energy: -242.773105 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -718.901070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.901070 (E_RNA) where: Base-Base interactions energy: -498.956 where: short stacking energy: -210.438 Base-Backbone interact. energy: -0.208 local terms energy: -219.737411 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -719.442126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.442126 (E_RNA) where: Base-Base interactions energy: -483.531 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.689 local terms energy: -235.222188 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -663.502171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.502171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.502171 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -196.562 Base-Backbone interact. energy: 0.607 local terms energy: -211.043397 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -58.866 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -642.896892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.896892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.896892 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -183.418 Base-Backbone interact. energy: -0.510 local terms energy: -217.364059 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -612.812297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.812297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812297 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -179.208 Base-Backbone interact. energy: -0.647 local terms energy: -201.449604 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -518.421859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421859 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.993 local terms energy: -172.665628 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -467.509851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509851 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -130.611 Base-Backbone interact. energy: 0.614 local terms energy: -157.765489 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -299.224919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.224919 (E_RNA) where: Base-Base interactions energy: -170.518 where: short stacking energy: -108.528 Base-Backbone interact. energy: -1.017 local terms energy: -127.690615 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -272.768513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.768513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768513 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -79.908 Base-Backbone interact. energy: 1.012 local terms energy: -138.719190 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -727.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.521581 (E_RNA) where: Base-Base interactions energy: -495.496 where: short stacking energy: -203.847 Base-Backbone interact. energy: -0.283 local terms energy: -231.743307 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -63.115 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -722.460369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.460369 (E_RNA) where: Base-Base interactions energy: -495.796 where: short stacking energy: -212.604 Base-Backbone interact. energy: -0.033 local terms energy: -226.631289 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -705.524885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.524885 (E_RNA) where: Base-Base interactions energy: -493.031 where: short stacking energy: -215.374 Base-Backbone interact. energy: 0.181 local terms energy: -212.675294 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -61.949 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -678.939275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.939275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.939275 (E_RNA) where: Base-Base interactions energy: -466.809 where: short stacking energy: -209.513 Base-Backbone interact. energy: -0.065 local terms energy: -212.064610 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -61.246 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -651.294850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.294850 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -197.112 Base-Backbone interact. energy: -1.093 local terms energy: -206.770030 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -605.813818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813818 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.431 local terms energy: -204.526568 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.150 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -492.307916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307916 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.200 local terms energy: -183.010326 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -476.369663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369663 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.893 local terms energy: -155.782301 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -327.799300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.799300 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.453 local terms energy: -140.234483 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -283.907417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.907417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.907417 (E_RNA) where: Base-Base interactions energy: -153.894 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.112 local terms energy: -129.901465 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.785 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -737.578549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.578549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.578549 (E_RNA) where: Base-Base interactions energy: -512.257 where: short stacking energy: -223.357 Base-Backbone interact. energy: 0.674 local terms energy: -225.996345 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -730.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.413019 (E_RNA) where: Base-Base interactions energy: -501.632 where: short stacking energy: -211.839 Base-Backbone interact. energy: -1.861 local terms energy: -226.920036 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -683.803603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.803603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.803603 (E_RNA) where: Base-Base interactions energy: -469.757 where: short stacking energy: -199.991 Base-Backbone interact. energy: 0.979 local terms energy: -215.025938 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -682.789767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.789767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.789767 (E_RNA) where: Base-Base interactions energy: -462.999 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.122 local terms energy: -219.668598 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -647.236682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.236682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.236682 (E_RNA) where: Base-Base interactions energy: -454.545 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.785 local terms energy: -191.906416 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -618.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.376274 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -182.065 Base-Backbone interact. energy: 1.043 local terms energy: -199.752380 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -467.111020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.111020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.111020 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.276 local terms energy: -175.215249 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -476.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133777 (E_RNA) where: Base-Base interactions energy: -298.680 where: short stacking energy: -137.909 Base-Backbone interact. energy: 0.664 local terms energy: -178.117691 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -322.932089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.932089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.932089 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.328 local terms energy: -156.864363 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -27.974 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -250.630991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.630991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.630991 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -66.871 Base-Backbone interact. energy: 1.153 local terms energy: -120.612969 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -750.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.961311 (E_RNA) where: Base-Base interactions energy: -526.000 where: short stacking energy: -235.054 Base-Backbone interact. energy: -0.726 local terms energy: -224.235044 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -732.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.146341 (E_RNA) where: Base-Base interactions energy: -504.746 where: short stacking energy: -213.186 Base-Backbone interact. energy: -0.180 local terms energy: -227.220428 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -690.893707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.893707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.893707 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -214.112 Base-Backbone interact. energy: -0.079 local terms energy: -220.717002 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -67.025 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -689.716254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.716254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.716254 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.034 local terms energy: -225.504202 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -658.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.553736 (E_RNA) where: Base-Base interactions energy: -453.149 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.516 local terms energy: -204.888270 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -614.952030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952030 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -188.591 Base-Backbone interact. energy: -0.182 local terms energy: -181.795402 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -492.247109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.247109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247109 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.226 local terms energy: -171.692992 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -39.534 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: 221 Temperature: 1.250000 Total energy: -439.508360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.508360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508360 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -113.812 Base-Backbone interact. energy: 0.388 local terms energy: -171.789212 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -28.501 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -319.560218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.560218 (E_RNA) where: Base-Base interactions energy: -167.036 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.232 local terms energy: -152.292024 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -27.263 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -226.509852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.509852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.509852 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -74.575 Base-Backbone interact. energy: -1.571 local terms energy: -109.403256 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: 7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -763.684314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.684314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.684314 (E_RNA) where: Base-Base interactions energy: -523.430 where: short stacking energy: -227.583 Base-Backbone interact. energy: -0.359 local terms energy: -239.895060 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -721.585312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.585312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.585312 (E_RNA) where: Base-Base interactions energy: -498.816 where: short stacking energy: -215.533 Base-Backbone interact. energy: -1.521 local terms energy: -221.248618 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -689.882835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.882835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.882835 (E_RNA) where: Base-Base interactions energy: -489.475 where: short stacking energy: -215.763 Base-Backbone interact. energy: 3.013 local terms energy: -203.420741 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -60.150 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -675.288809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.288809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.288809 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -195.512 Base-Backbone interact. energy: -2.712 local terms energy: -210.634571 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -57.078 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -646.552465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.552465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.552465 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -189.521 Base-Backbone interact. energy: 0.144 local terms energy: -198.150380 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -54.386 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -624.083469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.083469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.083469 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -184.107 Base-Backbone interact. energy: -1.068 local terms energy: -202.581665 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -491.832795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.832795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.832795 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.455 local terms energy: -184.946910 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -396.762472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762472 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.160 local terms energy: -146.270062 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -298.441725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.441725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.441725 (E_RNA) where: Base-Base interactions energy: -165.190 where: short stacking energy: -87.067 Base-Backbone interact. energy: -1.312 local terms energy: -131.939015 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -276.833023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.833023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.833023 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -69.703 Base-Backbone interact. energy: 0.683 local terms energy: -143.952401 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -10.241 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -742.504912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.504912 (E_RNA) where: Base-Base interactions energy: -506.923 where: short stacking energy: -227.607 Base-Backbone interact. energy: -0.152 local terms energy: -235.430577 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -67.866 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -722.998953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.998953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.998953 (E_RNA) where: Base-Base interactions energy: -503.052 where: short stacking energy: -222.831 Base-Backbone interact. energy: -0.788 local terms energy: -219.159201 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -705.346669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.346669 (E_RNA) where: Base-Base interactions energy: -500.342 where: short stacking energy: -221.998 Base-Backbone interact. energy: -0.845 local terms energy: -204.160203 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -664.662208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.662208 (E_RNA) where: Base-Base interactions energy: -467.471 where: short stacking energy: -202.156 Base-Backbone interact. energy: -0.260 local terms energy: -196.931398 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -54.771 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -681.491602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.491602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.491602 (E_RNA) where: Base-Base interactions energy: -456.047 where: short stacking energy: -193.818 Base-Backbone interact. energy: -1.405 local terms energy: -224.039598 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -58.872 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -635.965728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.965728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.965728 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -185.918 Base-Backbone interact. energy: -0.655 local terms energy: -207.424754 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -51.493 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -494.143450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.143450 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.053 local terms energy: -176.390453 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -352.113893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.113893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.113893 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -110.932 Base-Backbone interact. energy: 2.014 local terms energy: -134.538897 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -9.782 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -331.050013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.050013 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.508 local terms energy: -137.251662 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -255.129935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.129935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.129935 (E_RNA) where: Base-Base interactions energy: -130.746 where: short stacking energy: -76.974 Base-Backbone interact. energy: -0.626 local terms energy: -123.757439 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -759.798081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.798081 (E_RNA) where: Base-Base interactions energy: -530.727 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.223 local terms energy: -228.848121 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -724.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.248823 (E_RNA) where: Base-Base interactions energy: -489.331 where: short stacking energy: -218.386 Base-Backbone interact. energy: -1.535 local terms energy: -233.382934 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -67.297 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -704.017292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.017292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.017292 (E_RNA) where: Base-Base interactions energy: -471.178 where: short stacking energy: -203.227 Base-Backbone interact. energy: -1.380 local terms energy: -231.458795 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -671.717371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.717371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.717371 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -195.859 Base-Backbone interact. energy: -1.206 local terms energy: -214.233717 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -658.216844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.216844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.216844 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -189.486 Base-Backbone interact. energy: -0.410 local terms energy: -204.552104 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -57.976 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -616.969231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.969231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969231 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -186.686 Base-Backbone interact. energy: 1.042 local terms energy: -200.626793 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -472.614743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.614743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.614743 (E_RNA) where: Base-Base interactions energy: -317.734 where: short stacking energy: -141.788 Base-Backbone interact. energy: 2.086 local terms energy: -156.967310 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -33.470 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -389.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.281577 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -114.674 Base-Backbone interact. energy: 0.735 local terms energy: -145.094605 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -300.202285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.202285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.202285 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.852 local terms energy: -140.636247 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -14.474 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -259.047197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047197 (E_RNA) where: Base-Base interactions energy: -122.829 where: short stacking energy: -65.102 Base-Backbone interact. energy: -1.731 local terms energy: -134.487544 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -755.515033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.515033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.515033 (E_RNA) where: Base-Base interactions energy: -533.486 where: short stacking energy: -234.126 Base-Backbone interact. energy: -0.930 local terms energy: -221.099222 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -715.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.041603 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -211.189 Base-Backbone interact. energy: -0.199 local terms energy: -225.958104 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -59.900 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -695.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.003075 (E_RNA) where: Base-Base interactions energy: -473.767 where: short stacking energy: -196.298 Base-Backbone interact. energy: -0.125 local terms energy: -221.110814 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -58.011 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -654.155632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.155632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.155632 (E_RNA) where: Base-Base interactions energy: -462.168 where: short stacking energy: -184.496 Base-Backbone interact. energy: 1.868 local terms energy: -193.856290 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -54.103 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -617.197303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197303 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -181.523 Base-Backbone interact. energy: 0.048 local terms energy: -197.815945 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -605.499027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499027 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -164.983 Base-Backbone interact. energy: 0.962 local terms energy: -192.524057 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -493.504194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.504194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504194 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -144.978 Base-Backbone interact. energy: 1.043 local terms energy: -167.285203 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -397.660884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.660884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.660884 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.393 local terms energy: -153.912157 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -323.880598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.880598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880598 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -119.077 Base-Backbone interact. energy: -1.681 local terms energy: -125.306844 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -267.432677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432677 (E_RNA) where: Base-Base interactions energy: -145.602 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.524 local terms energy: -121.306025 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.754 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -758.517047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.517047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.517047 (E_RNA) where: Base-Base interactions energy: -513.803 where: short stacking energy: -230.720 Base-Backbone interact. energy: 4.878 local terms energy: -249.592550 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -63.945 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -721.087030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.087030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.087030 (E_RNA) where: Base-Base interactions energy: -509.234 where: short stacking energy: -213.229 Base-Backbone interact. energy: -0.480 local terms energy: -211.372910 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -700.851386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.851386 (E_RNA) where: Base-Base interactions energy: -481.319 where: short stacking energy: -200.448 Base-Backbone interact. energy: -0.318 local terms energy: -219.215020 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -658.087609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.087609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.087609 (E_RNA) where: Base-Base interactions energy: -451.852 where: short stacking energy: -191.657 Base-Backbone interact. energy: -1.054 local terms energy: -205.181344 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -57.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -649.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.754114 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.575 local terms energy: -200.031955 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -589.618023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618023 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.273 local terms energy: -195.834738 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -501.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.901329 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -152.730 Base-Backbone interact. energy: 0.184 local terms energy: -166.308170 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -437.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.902187 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -109.429 Base-Backbone interact. energy: -1.152 local terms energy: -173.171614 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -286.786830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.786830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.786830 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -85.914 Base-Backbone interact. energy: 0.973 local terms energy: -123.517517 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -10.209 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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -261.736662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.736662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.736662 (E_RNA) where: Base-Base interactions energy: -130.452 where: short stacking energy: -73.755 Base-Backbone interact. energy: -1.714 local terms energy: -129.570120 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -12.754 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -763.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.102093 (E_RNA) where: Base-Base interactions energy: -525.426 where: short stacking energy: -234.418 Base-Backbone interact. energy: -1.628 local terms energy: -236.047776 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -64.275 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -739.380527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.380527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.380527 (E_RNA) where: Base-Base interactions energy: -512.553 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.904 local terms energy: -225.923641 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -721.714624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.714624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.714624 (E_RNA) where: Base-Base interactions energy: -489.915 where: short stacking energy: -225.642 Base-Backbone interact. energy: -0.195 local terms energy: -231.604068 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -672.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.993002 (E_RNA) where: Base-Base interactions energy: -470.430 where: short stacking energy: -195.498 Base-Backbone interact. energy: 1.904 local terms energy: -204.467090 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -620.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.673389 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -182.804 Base-Backbone interact. energy: -0.597 local terms energy: -172.303658 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -597.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739410 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.526 local terms energy: -194.647660 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -508.898438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.898438 (E_RNA) where: Base-Base interactions energy: -336.758 where: short stacking energy: -153.608 Base-Backbone interact. energy: 2.591 local terms energy: -174.730798 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -431.218883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.218883 (E_RNA) where: Base-Base interactions energy: -271.832 where: short stacking energy: -127.683 Base-Backbone interact. energy: -1.072 local terms energy: -158.314744 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -26.936 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -288.039710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.039710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.039710 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -86.888 Base-Backbone interact. energy: -2.212 local terms energy: -133.188436 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -254.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.329068 (E_RNA) where: Base-Base interactions energy: -133.354 where: short stacking energy: -77.920 Base-Backbone interact. energy: -1.039 local terms energy: -119.936330 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: 0.282 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -736.972636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.972636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.972636 (E_RNA) where: Base-Base interactions energy: -502.588 where: short stacking energy: -213.364 Base-Backbone interact. energy: -1.527 local terms energy: -232.857522 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -58.027 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -724.894556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.894556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.894556 (E_RNA) where: Base-Base interactions energy: -497.046 where: short stacking energy: -228.513 Base-Backbone interact. energy: -1.935 local terms energy: -225.914478 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -694.472726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.472726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.472726 (E_RNA) where: Base-Base interactions energy: -479.153 where: short stacking energy: -197.886 Base-Backbone interact. energy: 0.099 local terms energy: -215.419201 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -676.671133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.671133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.671133 (E_RNA) where: Base-Base interactions energy: -475.094 where: short stacking energy: -212.047 Base-Backbone interact. energy: -1.342 local terms energy: -200.235570 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -58.761 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -632.968971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.968971 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.670 local terms energy: -210.349541 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.661832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661832 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -156.233 Base-Backbone interact. energy: -1.274 local terms energy: -189.074673 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -511.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194508 (E_RNA) where: Base-Base interactions energy: -333.455 where: short stacking energy: -150.003 Base-Backbone interact. energy: -2.648 local terms energy: -175.091682 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -401.642884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.642884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.642884 (E_RNA) where: Base-Base interactions energy: -255.064 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.370 local terms energy: -146.208624 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -291.721561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.721561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721561 (E_RNA) where: Base-Base interactions energy: -145.204 where: short stacking energy: -88.359 Base-Backbone interact. energy: 1.990 local terms energy: -148.508249 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -10.225 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -281.656284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.656284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.656284 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -86.024 Base-Backbone interact. energy: 7.728 local terms energy: -120.854616 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -747.084185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.084185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.084185 (E_RNA) where: Base-Base interactions energy: -511.073 where: short stacking energy: -225.687 Base-Backbone interact. energy: -1.243 local terms energy: -234.767920 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -712.974026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.974026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.974026 (E_RNA) where: Base-Base interactions energy: -492.384 where: short stacking energy: -200.969 Base-Backbone interact. energy: -0.744 local terms energy: -219.845649 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -701.399058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.399058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.399058 (E_RNA) where: Base-Base interactions energy: -484.232 where: short stacking energy: -209.025 Base-Backbone interact. energy: -0.955 local terms energy: -216.211736 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -679.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.622327 (E_RNA) where: Base-Base interactions energy: -482.433 where: short stacking energy: -199.134 Base-Backbone interact. energy: 1.107 local terms energy: -198.296042 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -634.705782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.705782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.705782 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -183.947 Base-Backbone interact. energy: -1.079 local terms energy: -204.846711 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -609.600351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600351 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -172.865 Base-Backbone interact. energy: -1.826 local terms energy: -201.068646 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -509.256351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256351 (E_RNA) where: Base-Base interactions energy: -330.105 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.260 local terms energy: -178.891701 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -411.400390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.400390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.400390 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -127.111 Base-Backbone interact. energy: -1.567 local terms energy: -156.761299 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -30.937 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -324.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.178110 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.663 local terms energy: -134.426866 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -302.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067413 (E_RNA) where: Base-Base interactions energy: -168.722 where: short stacking energy: -97.234 Base-Backbone interact. energy: -2.117 local terms energy: -131.228269 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -751.132013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.132013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.132013 (E_RNA) where: Base-Base interactions energy: -514.461 where: short stacking energy: -211.860 Base-Backbone interact. energy: -0.786 local terms energy: -235.884437 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -726.348506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.348506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.348506 (E_RNA) where: Base-Base interactions energy: -502.415 where: short stacking energy: -218.294 Base-Backbone interact. energy: 0.099 local terms energy: -224.032094 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -62.306 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -713.916957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.916957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.916957 (E_RNA) where: Base-Base interactions energy: -498.763 where: short stacking energy: -216.388 Base-Backbone interact. energy: -1.950 local terms energy: -213.203160 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -691.569090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.569090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569090 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -192.967 Base-Backbone interact. energy: -0.836 local terms energy: -215.949163 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -58.394 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -644.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.764852 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -196.653 Base-Backbone interact. energy: 1.904 local terms energy: -188.706774 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -638.895594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.895594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.895594 (E_RNA) where: Base-Base interactions energy: -454.522 where: short stacking energy: -198.946 Base-Backbone interact. energy: 0.776 local terms energy: -185.149296 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -510.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504191 (E_RNA) where: Base-Base interactions energy: -333.264 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.958 local terms energy: -176.281464 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -424.881717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.881717 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.908 local terms energy: -141.810472 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -302.328313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.328313 (E_RNA) where: Base-Base interactions energy: -169.462 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.229 local terms energy: -132.637271 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -359.044923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.044923 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -112.628 Base-Backbone interact. energy: 0.809 local terms energy: -133.652008 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -18.669 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -757.340782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.340782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.340782 (E_RNA) where: Base-Base interactions energy: -516.398 where: short stacking energy: -230.279 Base-Backbone interact. energy: -0.700 local terms energy: -240.242890 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -70.566 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: 231 Temperature: 0.950000 Total energy: -713.010537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.010537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.010537 (E_RNA) where: Base-Base interactions energy: -510.047 where: short stacking energy: -214.746 Base-Backbone interact. energy: -0.723 local terms energy: -202.240115 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -715.514698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.514698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514698 (E_RNA) where: Base-Base interactions energy: -495.659 where: short stacking energy: -232.797 Base-Backbone interact. energy: 1.684 local terms energy: -221.539671 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -679.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.245702 (E_RNA) where: Base-Base interactions energy: -468.392 where: short stacking energy: -203.591 Base-Backbone interact. energy: -0.381 local terms energy: -210.473192 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -641.840964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.840964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.840964 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.655 local terms energy: -201.972928 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -658.179329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179329 (E_RNA) where: Base-Base interactions energy: -461.323 where: short stacking energy: -196.915 Base-Backbone interact. energy: 1.139 local terms energy: -197.995187 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -61.319 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -507.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836355 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.587 local terms energy: -174.179591 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -288.826655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.826655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.826655 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -75.753 Base-Backbone interact. energy: -1.240 local terms energy: -132.631616 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -392.645646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.645646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.645646 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.313 local terms energy: -163.304183 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -331.418597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.418597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.418597 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -97.565 Base-Backbone interact. energy: 0.241 local terms energy: -137.425030 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -17.879 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -734.160481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160481 (E_RNA) where: Base-Base interactions energy: -500.372 where: short stacking energy: -224.648 Base-Backbone interact. energy: -0.881 local terms energy: -232.907986 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -717.246622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.246622 (E_RNA) where: Base-Base interactions energy: -501.840 where: short stacking energy: -201.012 Base-Backbone interact. energy: 0.281 local terms energy: -215.687058 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -690.943775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.943775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.943775 (E_RNA) where: Base-Base interactions energy: -458.543 where: short stacking energy: -206.777 Base-Backbone interact. energy: -0.464 local terms energy: -231.936824 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -680.776377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.776377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.776377 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -199.038 Base-Backbone interact. energy: -1.569 local terms energy: -208.437660 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -56.465 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -642.130611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.130611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.130611 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -190.660 Base-Backbone interact. energy: -0.147 local terms energy: -210.884409 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -57.936 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: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -632.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.513945 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.418 local terms energy: -196.423726 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -509.569026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569026 (E_RNA) where: Base-Base interactions energy: -333.541 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.183 local terms energy: -175.845101 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -334.561166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.561166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.561166 (E_RNA) where: Base-Base interactions energy: -197.538 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.182 local terms energy: -137.204710 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -9.714 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -378.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.021705 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -107.381 Base-Backbone interact. energy: 0.457 local terms energy: -136.054170 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -24.633 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -275.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.141380 (E_RNA) where: Base-Base interactions energy: -160.292 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.565 local terms energy: -114.283885 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -1.057 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -748.426496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.426496 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -215.736 Base-Backbone interact. energy: 0.336 local terms energy: -238.786662 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -694.002797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.002797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.002797 (E_RNA) where: Base-Base interactions energy: -481.482 where: short stacking energy: -202.965 Base-Backbone interact. energy: -0.184 local terms energy: -212.336497 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -55.769 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -694.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.021192 (E_RNA) where: Base-Base interactions energy: -480.359 where: short stacking energy: -215.006 Base-Backbone interact. energy: 0.710 local terms energy: -214.372429 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -687.436780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.436780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.436780 (E_RNA) where: Base-Base interactions energy: -496.842 where: short stacking energy: -206.547 Base-Backbone interact. energy: -0.268 local terms energy: -190.326277 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -54.340 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -655.923555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.923555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.923555 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -189.463 Base-Backbone interact. energy: -0.306 local terms energy: -195.233103 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -58.009 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -608.042913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042913 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.860 local terms energy: -188.562434 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.403 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -502.766008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766008 (E_RNA) where: Base-Base interactions energy: -338.786 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.178 local terms energy: -163.801663 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -42.789 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -394.414889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.414889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.414889 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.743 local terms energy: -149.366946 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -26.968 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -302.798781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.798781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.798781 (E_RNA) where: Base-Base interactions energy: -174.123 where: short stacking energy: -68.639 Base-Backbone interact. energy: 0.682 local terms energy: -129.357908 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -276.740287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740287 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.609 local terms energy: -114.409071 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -765.729770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.729770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.729770 (E_RNA) where: Base-Base interactions energy: -526.552 where: short stacking energy: -228.470 Base-Backbone interact. energy: -2.193 local terms energy: -236.984577 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -68.299 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -718.773231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.773231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.773231 (E_RNA) where: Base-Base interactions energy: -484.836 where: short stacking energy: -214.146 Base-Backbone interact. energy: -2.693 local terms energy: -231.244460 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -702.845656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.845656 (E_RNA) where: Base-Base interactions energy: -491.466 where: short stacking energy: -195.222 Base-Backbone interact. energy: -0.055 local terms energy: -211.324843 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -674.946632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.946632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.946632 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -186.255 Base-Backbone interact. energy: 1.683 local terms energy: -216.781861 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -59.480 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -662.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.042459 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -192.742 Base-Backbone interact. energy: -0.639 local terms energy: -215.758637 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -609.883121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.883121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883121 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -164.124 Base-Backbone interact. energy: -1.967 local terms energy: -184.288880 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -503.772337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.772337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.772337 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.200 local terms energy: -169.869532 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -391.490588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.490588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490588 (E_RNA) where: Base-Base interactions energy: -241.455 where: short stacking energy: -107.879 Base-Backbone interact. energy: 4.122 local terms energy: -154.157089 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -306.315274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315274 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -97.014 Base-Backbone interact. energy: -1.141 local terms energy: -132.144748 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -16.416 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -264.878648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.878648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.878648 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -69.948 Base-Backbone interact. energy: -1.437 local terms energy: -137.474816 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -745.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.065192 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -214.063 Base-Backbone interact. energy: -0.542 local terms energy: -223.248269 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -726.218752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.218752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.218752 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -217.510 Base-Backbone interact. energy: -0.064 local terms energy: -217.454259 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -63.052 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -686.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.832036 (E_RNA) where: Base-Base interactions energy: -466.040 where: short stacking energy: -193.822 Base-Backbone interact. energy: -1.978 local terms energy: -218.813266 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -683.335707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.335707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.335707 (E_RNA) where: Base-Base interactions energy: -480.691 where: short stacking energy: -207.292 Base-Backbone interact. energy: 0.176 local terms energy: -202.820180 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -655.077227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.077227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.077227 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.795 local terms energy: -212.909764 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -620.241745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.241745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241745 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -172.036 Base-Backbone interact. energy: -1.815 local terms energy: -192.853320 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -501.037949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.037949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037949 (E_RNA) where: Base-Base interactions energy: -326.352 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.763 local terms energy: -173.923723 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -32.135 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -414.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.545730 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.652 local terms energy: -165.459686 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -315.541696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541696 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -92.295 Base-Backbone interact. energy: 1.743 local terms energy: -117.568043 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -4.236 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -267.998994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.998994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.998994 (E_RNA) where: Base-Base interactions energy: -140.832 where: short stacking energy: -83.543 Base-Backbone interact. energy: -1.178 local terms energy: -125.989225 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -12.796 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: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -734.837902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.837902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.837902 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -201.461 Base-Backbone interact. energy: -1.467 local terms energy: -232.456985 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -711.466735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.466735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.466735 (E_RNA) where: Base-Base interactions energy: -491.863 where: short stacking energy: -201.997 Base-Backbone interact. energy: -1.654 local terms energy: -217.949404 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -694.958259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.958259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.958259 (E_RNA) where: Base-Base interactions energy: -485.069 where: short stacking energy: -195.200 Base-Backbone interact. energy: -0.307 local terms energy: -209.582752 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -684.108308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.108308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.108308 (E_RNA) where: Base-Base interactions energy: -474.169 where: short stacking energy: -193.865 Base-Backbone interact. energy: -0.736 local terms energy: -209.203302 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -57.482 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -645.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.311095 (E_RNA) where: Base-Base interactions energy: -452.762 where: short stacking energy: -183.768 Base-Backbone interact. energy: -0.538 local terms energy: -192.011063 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -608.014647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014647 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -179.409 Base-Backbone interact. energy: -1.978 local terms energy: -188.939068 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -46.403 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -466.281555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.281555 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -142.927 Base-Backbone interact. energy: -1.080 local terms energy: -159.626154 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -422.664592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.664592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.664592 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -121.649 Base-Backbone interact. energy: -1.614 local terms energy: -164.078341 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -322.959908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.959908 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -93.194 Base-Backbone interact. energy: 0.023 local terms energy: -125.354979 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -13.634 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -263.168825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.168825 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.855 local terms energy: -107.686408 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -745.874444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.874444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.874444 (E_RNA) where: Base-Base interactions energy: -515.832 where: short stacking energy: -219.898 Base-Backbone interact. energy: -0.602 local terms energy: -229.441125 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -701.577929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.577929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.577929 (E_RNA) where: Base-Base interactions energy: -482.094 where: short stacking energy: -205.909 Base-Backbone interact. energy: -0.312 local terms energy: -219.171674 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -700.331131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.331131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.331131 (E_RNA) where: Base-Base interactions energy: -480.096 where: short stacking energy: -200.824 Base-Backbone interact. energy: -1.066 local terms energy: -219.169224 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -60.215 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -685.071052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.071052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.071052 (E_RNA) where: Base-Base interactions energy: -480.521 where: short stacking energy: -210.165 Base-Backbone interact. energy: -1.303 local terms energy: -203.246081 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -60.940 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -633.694548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.694548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.694548 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -198.354 Base-Backbone interact. energy: -0.815 local terms energy: -193.229262 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.112 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -633.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.713385 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -180.217 Base-Backbone interact. energy: -1.622 local terms energy: -196.627300 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -495.541636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541636 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.438 local terms energy: -176.284579 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -409.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384981 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.941 local terms energy: -151.498224 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -24.960 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -319.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.220263 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -107.246 Base-Backbone interact. energy: 4.169 local terms energy: -131.230085 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -282.265539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.265539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.265539 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -84.423 Base-Backbone interact. energy: 0.238 local terms energy: -136.767664 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.915 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -728.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.912060 (E_RNA) where: Base-Base interactions energy: -496.104 where: short stacking energy: -206.355 Base-Backbone interact. energy: -1.159 local terms energy: -231.648643 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -724.619775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.619775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.619775 (E_RNA) where: Base-Base interactions energy: -497.252 where: short stacking energy: -212.958 Base-Backbone interact. energy: -0.035 local terms energy: -227.331840 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -707.127287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.127287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.127287 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -193.741 Base-Backbone interact. energy: -0.167 local terms energy: -207.673563 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -686.379449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.379449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.379449 (E_RNA) where: Base-Base interactions energy: -467.090 where: short stacking energy: -204.513 Base-Backbone interact. energy: -0.345 local terms energy: -218.944633 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -639.439913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.439913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.439913 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -180.390 Base-Backbone interact. energy: -0.497 local terms energy: -201.862348 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -653.913048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.913048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913048 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -203.882 Base-Backbone interact. energy: -0.034 local terms energy: -198.049778 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -58.617 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -519.399439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399439 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.305 local terms energy: -170.706818 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -391.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047218 (E_RNA) where: Base-Base interactions energy: -242.397 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.782 local terms energy: -147.868477 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -17.106 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -287.407308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.407308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.407308 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.274 local terms energy: -146.269714 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.680 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -289.023346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.023346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.023346 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -87.463 Base-Backbone interact. energy: 0.518 local terms energy: -139.143669 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -731.342987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.342987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.342987 (E_RNA) where: Base-Base interactions energy: -506.412 where: short stacking energy: -209.777 Base-Backbone interact. energy: -1.029 local terms energy: -223.901325 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -60.753 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -705.916452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.916452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.916452 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -222.349 Base-Backbone interact. energy: -0.320 local terms energy: -214.774780 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -61.220 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -678.195410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.195410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195410 (E_RNA) where: Base-Base interactions energy: -466.213 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.969 local terms energy: -211.013291 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -53.141 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -683.051724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.051724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.051724 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -211.914 Base-Backbone interact. energy: 2.027 local terms energy: -216.732529 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -634.557467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.557467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.557467 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -164.725 Base-Backbone interact. energy: -1.816 local terms energy: -199.902402 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -640.953967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.953967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.953967 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -190.852 Base-Backbone interact. energy: -0.954 local terms energy: -199.322809 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -518.909825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.909825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.909825 (E_RNA) where: Base-Base interactions energy: -334.421 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.307 local terms energy: -184.181467 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -399.661295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661295 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -112.901 Base-Backbone interact. energy: -1.488 local terms energy: -153.241234 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -12.308 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -281.347949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.347949 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -55.673 Base-Backbone interact. energy: -1.111 local terms energy: -136.487894 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -290.376881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.376881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.376881 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -81.076 Base-Backbone interact. energy: -1.377 local terms energy: -129.462489 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -736.441112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.441112 (E_RNA) where: Base-Base interactions energy: -512.937 where: short stacking energy: -218.465 Base-Backbone interact. energy: -2.619 local terms energy: -220.884978 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -733.445633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.445633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.445633 (E_RNA) where: Base-Base interactions energy: -502.655 where: short stacking energy: -216.322 Base-Backbone interact. energy: -0.388 local terms energy: -230.403229 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -703.354563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.354563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.354563 (E_RNA) where: Base-Base interactions energy: -476.775 where: short stacking energy: -205.336 Base-Backbone interact. energy: -0.861 local terms energy: -225.718104 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -647.347095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.347095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.347095 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -186.137 Base-Backbone interact. energy: -0.956 local terms energy: -195.007383 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.283 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -684.228213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.228213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.228213 (E_RNA) where: Base-Base interactions energy: -475.977 where: short stacking energy: -208.069 Base-Backbone interact. energy: -0.202 local terms energy: -208.049027 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -608.202443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202443 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -175.648 Base-Backbone interact. energy: -2.156 local terms energy: -167.162316 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -533.119270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.119270 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.462 local terms energy: -191.432047 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -411.284977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.284977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.284977 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.918 local terms energy: -158.100144 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -310.290033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.290033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.290033 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -73.372 Base-Backbone interact. energy: -1.218 local terms energy: -142.306147 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -18.964 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -283.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890309 (E_RNA) where: Base-Base interactions energy: -153.945 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.685 local terms energy: -129.260207 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -726.859306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.859306 (E_RNA) where: Base-Base interactions energy: -502.246 where: short stacking energy: -210.420 Base-Backbone interact. energy: -0.696 local terms energy: -223.917255 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -59.686 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -723.828141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.828141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.828141 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -225.624 Base-Backbone interact. energy: -0.929 local terms energy: -223.175759 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -63.044 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -700.734249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.734249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.734249 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -208.405 Base-Backbone interact. energy: -1.383 local terms energy: -210.602099 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -677.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.053422 (E_RNA) where: Base-Base interactions energy: -471.635 where: short stacking energy: -186.391 Base-Backbone interact. energy: -1.162 local terms energy: -204.255755 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -625.354245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.354245 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.797 local terms energy: -202.146815 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -587.283160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283160 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -171.622 Base-Backbone interact. energy: 4.462 local terms energy: -184.181200 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -539.067159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067159 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.165 local terms energy: -183.707921 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -392.400367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.400367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400367 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -110.670 Base-Backbone interact. energy: 2.407 local terms energy: -160.662396 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -13.109 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -317.053122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053122 (E_RNA) where: Base-Base interactions energy: -182.346 where: short stacking energy: -92.087 Base-Backbone interact. energy: 1.601 local terms energy: -136.307430 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -293.941975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.941975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.941975 (E_RNA) where: Base-Base interactions energy: -165.964 where: short stacking energy: -95.460 Base-Backbone interact. energy: -1.203 local terms energy: -126.775070 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -739.260332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.260332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.260332 (E_RNA) where: Base-Base interactions energy: -502.938 where: short stacking energy: -220.848 Base-Backbone interact. energy: -0.167 local terms energy: -236.155093 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -61.231 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -706.670295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.670295 (E_RNA) where: Base-Base interactions energy: -492.846 where: short stacking energy: -218.756 Base-Backbone interact. energy: -0.385 local terms energy: -213.439696 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -705.946200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.946200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.946200 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -196.691 Base-Backbone interact. energy: -1.018 local terms energy: -230.092447 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -689.906826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.906826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.906826 (E_RNA) where: Base-Base interactions energy: -482.717 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.264 local terms energy: -206.926621 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -59.644 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -606.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982147 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -169.559 Base-Backbone interact. energy: 0.271 local terms energy: -185.294502 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -607.193186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.193186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193186 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -176.698 Base-Backbone interact. energy: -0.822 local terms energy: -185.758824 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -540.477827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.477827 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -158.930 Base-Backbone interact. energy: 0.305 local terms energy: -187.064399 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -388.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.019847 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.988 local terms energy: -152.761870 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.703 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -311.336817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.336817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.336817 (E_RNA) where: Base-Base interactions energy: -167.390 where: short stacking energy: -100.072 Base-Backbone interact. energy: -0.567 local terms energy: -143.379734 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -282.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059397 (E_RNA) where: Base-Base interactions energy: -157.752 where: short stacking energy: -67.342 Base-Backbone interact. energy: -2.223 local terms energy: -122.084736 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -760.264808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.264808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.264808 (E_RNA) where: Base-Base interactions energy: -516.396 where: short stacking energy: -222.860 Base-Backbone interact. energy: -1.043 local terms energy: -242.825970 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -67.866 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -713.088113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.088113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.088113 (E_RNA) where: Base-Base interactions energy: -479.177 where: short stacking energy: -206.999 Base-Backbone interact. energy: -1.189 local terms energy: -232.722214 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -714.667676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.667676 (E_RNA) where: Base-Base interactions energy: -506.943 where: short stacking energy: -212.989 Base-Backbone interact. energy: 2.078 local terms energy: -209.802746 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -58.464 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -697.120759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.120759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.120759 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -196.011 Base-Backbone interact. energy: -1.263 local terms energy: -224.668431 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -617.194445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194445 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.597 local terms energy: -206.145110 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -50.391 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -610.309771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309771 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.522 local terms energy: -192.097514 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -46.983 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -546.077139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077139 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.405 local terms energy: -182.151181 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -391.250072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.250072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.250072 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -114.530 Base-Backbone interact. energy: 2.568 local terms energy: -144.932356 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -308.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234428 (E_RNA) where: Base-Base interactions energy: -175.607 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.366 local terms energy: -132.261485 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -253.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.816496 (E_RNA) where: Base-Base interactions energy: -120.661 where: short stacking energy: -75.571 Base-Backbone interact. energy: -1.542 local terms energy: -131.614180 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -744.332885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.332885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.332885 (E_RNA) where: Base-Base interactions energy: -508.421 where: short stacking energy: -220.913 Base-Backbone interact. energy: -0.703 local terms energy: -235.209054 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -62.193 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -706.113958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.113958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.113958 (E_RNA) where: Base-Base interactions energy: -472.065 where: short stacking energy: -204.468 Base-Backbone interact. energy: -1.354 local terms energy: -232.695649 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -691.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.874334 (E_RNA) where: Base-Base interactions energy: -469.186 where: short stacking energy: -206.462 Base-Backbone interact. energy: -0.606 local terms energy: -222.082919 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -60.363 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -670.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.956678 (E_RNA) where: Base-Base interactions energy: -469.584 where: short stacking energy: -202.855 Base-Backbone interact. energy: 0.373 local terms energy: -201.745845 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -62.448 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -625.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.924389 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -181.960 Base-Backbone interact. energy: 0.948 local terms energy: -193.908936 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -50.124 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: 244 Temperature: 1.150000 Total energy: -602.912639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912639 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.366 local terms energy: -193.813495 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -421.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.445230 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.231 local terms energy: -164.480714 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -497.118303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.118303 (E_RNA) where: Base-Base interactions energy: -318.779 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.688 local terms energy: -177.651055 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -291.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.841657 (E_RNA) where: Base-Base interactions energy: -172.913 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.959 local terms energy: -117.969313 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -281.269966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.269966 (E_RNA) where: Base-Base interactions energy: -141.264 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.532 local terms energy: -139.473902 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -731.688403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.688403 (E_RNA) where: Base-Base interactions energy: -502.790 where: short stacking energy: -218.892 Base-Backbone interact. energy: -1.077 local terms energy: -227.820817 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -694.318236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.318236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.318236 (E_RNA) where: Base-Base interactions energy: -479.507 where: short stacking energy: -205.793 Base-Backbone interact. energy: -1.313 local terms energy: -213.497478 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -56.536 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -683.517400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.517400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.517400 (E_RNA) where: Base-Base interactions energy: -466.135 where: short stacking energy: -207.254 Base-Backbone interact. energy: 0.968 local terms energy: -218.350616 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -637.913896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.913896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.913896 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -185.407 Base-Backbone interact. energy: -1.189 local terms energy: -201.521014 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -52.987 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: 245 Temperature: 1.100000 Total energy: -659.666361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.666361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.666361 (E_RNA) where: Base-Base interactions energy: -448.579 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.084 local terms energy: -211.003580 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -55.585 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -591.236421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236421 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.560 local terms energy: -185.950157 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -446.804359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.804359 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -138.480 Base-Backbone interact. energy: 1.316 local terms energy: -170.199590 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.639205 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.449 local terms energy: -155.518078 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -302.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.428846 (E_RNA) where: Base-Base interactions energy: -149.114 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.394 local terms energy: -152.920856 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -274.615199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.615199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.615199 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.922 local terms energy: -124.961891 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -743.603888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.603888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.603888 (E_RNA) where: Base-Base interactions energy: -504.116 where: short stacking energy: -216.696 Base-Backbone interact. energy: -0.870 local terms energy: -238.617872 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -64.244 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: 246 Temperature: 0.950000 Total energy: -712.198621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.198621 (E_RNA) where: Base-Base interactions energy: -481.536 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.401 local terms energy: -230.261641 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -653.890813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.890813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890813 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -183.426 Base-Backbone interact. energy: -1.071 local terms energy: -203.937316 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -675.784382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.784382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.784382 (E_RNA) where: Base-Base interactions energy: -457.104 where: short stacking energy: -194.509 Base-Backbone interact. energy: 1.535 local terms energy: -220.214624 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -50.792 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -684.875926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.875926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.875926 (E_RNA) where: Base-Base interactions energy: -470.188 where: short stacking energy: -198.493 Base-Backbone interact. energy: -0.369 local terms energy: -214.318802 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -610.137583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137583 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -163.979 Base-Backbone interact. energy: 0.380 local terms energy: -187.336615 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -41.564 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -493.249242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.249242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.249242 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.099 local terms energy: -173.188857 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -26.284 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -409.155479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.155479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.155479 (E_RNA) where: Base-Base interactions energy: -259.032 where: short stacking energy: -120.047 Base-Backbone interact. energy: 1.117 local terms energy: -151.239996 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -293.299250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.299250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.299250 (E_RNA) where: Base-Base interactions energy: -155.408 where: short stacking energy: -100.332 Base-Backbone interact. energy: 0.185 local terms energy: -138.075629 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -13.396 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -289.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.171403 (E_RNA) where: Base-Base interactions energy: -156.336 where: short stacking energy: -81.817 Base-Backbone interact. energy: -1.063 local terms energy: -131.772070 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -12.380 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -735.002124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.002124 (E_RNA) where: Base-Base interactions energy: -503.480 where: short stacking energy: -214.472 Base-Backbone interact. energy: -1.334 local terms energy: -230.187999 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -720.535655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.535655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.535655 (E_RNA) where: Base-Base interactions energy: -499.973 where: short stacking energy: -220.460 Base-Backbone interact. energy: -0.457 local terms energy: -220.105641 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -55.868 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -682.542522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.542522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.542522 (E_RNA) where: Base-Base interactions energy: -465.499 where: short stacking energy: -206.867 Base-Backbone interact. energy: -0.623 local terms energy: -216.420228 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -60.635 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -668.756869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.756869 (E_RNA) where: Base-Base interactions energy: -459.171 where: short stacking energy: -202.078 Base-Backbone interact. energy: -0.294 local terms energy: -209.291807 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -666.058000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.058000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.058000 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -195.445 Base-Backbone interact. energy: -0.104 local terms energy: -203.760630 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -57.832 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -601.111603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111603 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -175.837 Base-Backbone interact. energy: 0.295 local terms energy: -185.395532 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -504.858342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.858342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.858342 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.073 local terms energy: -153.810645 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -427.650527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.650527 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -122.449 Base-Backbone interact. energy: 0.019 local terms energy: -172.817599 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -276.394260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.394260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394260 (E_RNA) where: Base-Base interactions energy: -145.291 where: short stacking energy: -87.686 Base-Backbone interact. energy: 3.123 local terms energy: -134.225698 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -310.420239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.420239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420239 (E_RNA) where: Base-Base interactions energy: -184.087 where: short stacking energy: -102.689 Base-Backbone interact. energy: -2.257 local terms energy: -124.076015 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -726.027186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.027186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.027186 (E_RNA) where: Base-Base interactions energy: -503.236 where: short stacking energy: -211.522 Base-Backbone interact. energy: 0.309 local terms energy: -223.100200 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -707.514450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.514450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514450 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -211.647 Base-Backbone interact. energy: -1.267 local terms energy: -217.251145 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -658.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.675404 (E_RNA) where: Base-Base interactions energy: -462.444 where: short stacking energy: -193.212 Base-Backbone interact. energy: 2.684 local terms energy: -198.915661 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -657.301651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.301651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.301651 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -194.627 Base-Backbone interact. energy: -1.367 local terms energy: -210.518449 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -58.033 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -668.393446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.393446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.393446 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -196.369 Base-Backbone interact. energy: -1.742 local terms energy: -213.359517 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -595.259688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259688 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -172.448 Base-Backbone interact. energy: 0.070 local terms energy: -195.845791 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.111 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -501.154402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.154402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154402 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.855 local terms energy: -168.230463 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -433.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.368107 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -117.332 Base-Backbone interact. energy: -1.002 local terms energy: -158.786358 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -269.805590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.805590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805590 (E_RNA) where: Base-Base interactions energy: -140.347 where: short stacking energy: -79.393 Base-Backbone interact. energy: 0.324 local terms energy: -129.783142 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -261.586471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.586471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.586471 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.168 local terms energy: -130.860269 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -725.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.523525 (E_RNA) where: Base-Base interactions energy: -502.326 where: short stacking energy: -213.975 Base-Backbone interact. energy: 1.481 local terms energy: -224.678561 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -64.795 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -707.544531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.544531 (E_RNA) where: Base-Base interactions energy: -485.213 where: short stacking energy: -203.558 Base-Backbone interact. energy: -1.365 local terms energy: -220.967408 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -63.569 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -675.715470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.715470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.715470 (E_RNA) where: Base-Base interactions energy: -467.993 where: short stacking energy: -199.632 Base-Backbone interact. energy: -1.400 local terms energy: -206.322584 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -661.508690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.508690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.508690 (E_RNA) where: Base-Base interactions energy: -450.781 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.669 local terms energy: -210.058907 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -52.302 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: 249 Temperature: 1.100000 Total energy: -642.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.272193 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -182.349 Base-Backbone interact. energy: -1.551 local terms energy: -208.541614 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -584.578225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578225 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.323 local terms energy: -191.738018 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -40.725 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -526.477379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477379 (E_RNA) where: Base-Base interactions energy: -343.987 where: short stacking energy: -146.202 Base-Backbone interact. energy: 0.531 local terms energy: -183.021766 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -33.514 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: 249 Temperature: 1.250000 Total energy: -401.290363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.290363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.290363 (E_RNA) where: Base-Base interactions energy: -234.651 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.313 local terms energy: -166.327161 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -327.641590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.641590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.641590 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -97.997 Base-Backbone interact. energy: -1.474 local terms energy: -123.848641 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -14.116 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -257.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.884963 (E_RNA) where: Base-Base interactions energy: -130.809 where: short stacking energy: -73.532 Base-Backbone interact. energy: -1.781 local terms energy: -125.294574 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -735.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.757610 (E_RNA) where: Base-Base interactions energy: -514.720 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.185 local terms energy: -220.852344 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -721.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.716320 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -208.309 Base-Backbone interact. energy: -0.855 local terms energy: -236.093761 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -64.609 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -703.426742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.426742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.426742 (E_RNA) where: Base-Base interactions energy: -487.022 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.709 local terms energy: -215.695860 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -56.185 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -661.321576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.321576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.321576 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -207.270 Base-Backbone interact. energy: -0.381 local terms energy: -198.623690 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -650.091915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.091915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.091915 (E_RNA) where: Base-Base interactions energy: -455.520 where: short stacking energy: -191.435 Base-Backbone interact. energy: 0.005 local terms energy: -194.576217 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -625.061878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.061878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.061878 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.508 local terms energy: -194.623789 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -45.816 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -542.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661325 (E_RNA) where: Base-Base interactions energy: -354.972 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.078 local terms energy: -187.611395 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -400.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.971913 (E_RNA) where: Base-Base interactions energy: -227.341 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.379 local terms energy: -173.251929 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -27.063 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -282.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.382652 (E_RNA) where: Base-Base interactions energy: -139.755 where: short stacking energy: -92.675 Base-Backbone interact. energy: 0.086 local terms energy: -142.713529 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -19.287 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -257.147201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147201 (E_RNA) where: Base-Base interactions energy: -134.565 where: short stacking energy: -82.048 Base-Backbone interact. energy: 4.232 local terms energy: -126.814065 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -6.915 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -719.452373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.452373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.452373 (E_RNA) where: Base-Base interactions energy: -489.758 where: short stacking energy: -211.167 Base-Backbone interact. energy: -0.279 local terms energy: -229.415170 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -708.194169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.194169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.194169 (E_RNA) where: Base-Base interactions energy: -483.901 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.698 local terms energy: -223.594459 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -51.122 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -688.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.657779 (E_RNA) where: Base-Base interactions energy: -467.064 where: short stacking energy: -197.564 Base-Backbone interact. energy: 0.488 local terms energy: -222.081962 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -654.252687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.252687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.252687 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -195.364 Base-Backbone interact. energy: -0.090 local terms energy: -203.875840 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -640.051994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.051994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.051994 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -181.189 Base-Backbone interact. energy: 1.996 local terms energy: -187.602065 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -643.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.491693 (E_RNA) where: Base-Base interactions energy: -458.548 where: short stacking energy: -188.620 Base-Backbone interact. energy: -0.763 local terms energy: -184.180881 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -57.226 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -483.368604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.368604 (E_RNA) where: Base-Base interactions energy: -320.094 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.141 local terms energy: -163.133555 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -30.556 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -404.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.366443 (E_RNA) where: Base-Base interactions energy: -245.839 where: short stacking energy: -104.589 Base-Backbone interact. energy: 5.079 local terms energy: -163.606124 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -11.626 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -264.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.800246 (E_RNA) where: Base-Base interactions energy: -137.629 where: short stacking energy: -84.660 Base-Backbone interact. energy: -2.079 local terms energy: -125.092107 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -242.649483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.649483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.649483 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.211 local terms energy: -124.613108 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -718.963312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.963312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.963312 (E_RNA) where: Base-Base interactions energy: -497.992 where: short stacking energy: -210.797 Base-Backbone interact. energy: -1.967 local terms energy: -219.003953 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -740.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.269051 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -216.459 Base-Backbone interact. energy: -0.082 local terms energy: -223.408783 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -681.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.320511 (E_RNA) where: Base-Base interactions energy: -468.777 where: short stacking energy: -197.459 Base-Backbone interact. energy: -0.082 local terms energy: -212.461481 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.479360 (E_RNA) where: Base-Base interactions energy: -463.389 where: short stacking energy: -204.608 Base-Backbone interact. energy: -0.016 local terms energy: -206.074752 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -659.095181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.095181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.095181 (E_RNA) where: Base-Base interactions energy: -463.378 where: short stacking energy: -186.541 Base-Backbone interact. energy: -0.999 local terms energy: -194.717837 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -49.850 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -631.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.155186 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -181.442 Base-Backbone interact. energy: -0.726 local terms energy: -202.346625 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -58.538 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: 252 Temperature: 1.200000 Total energy: -484.272183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272183 (E_RNA) where: Base-Base interactions energy: -313.103 where: short stacking energy: -133.075 Base-Backbone interact. energy: 0.137 local terms energy: -171.307027 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -411.818761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.818761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.818761 (E_RNA) where: Base-Base interactions energy: -256.227 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.566 local terms energy: -155.025578 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -13.356 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: 252 Temperature: 1.300000 Total energy: -292.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.634682 (E_RNA) where: Base-Base interactions energy: -165.026 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.250 local terms energy: -127.358718 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -6.792 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -255.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.687007 (E_RNA) where: Base-Base interactions energy: -135.606 where: short stacking energy: -80.971 Base-Backbone interact. energy: 1.453 local terms energy: -121.534448 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -722.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.719009 (E_RNA) where: Base-Base interactions energy: -496.912 where: short stacking energy: -207.295 Base-Backbone interact. energy: 2.449 local terms energy: -228.256524 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -726.527621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.527621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.527621 (E_RNA) where: Base-Base interactions energy: -506.043 where: short stacking energy: -205.986 Base-Backbone interact. energy: -0.797 local terms energy: -219.687640 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -57.729 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -663.629188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.629188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629188 (E_RNA) where: Base-Base interactions energy: -449.493 where: short stacking energy: -188.891 Base-Backbone interact. energy: -1.251 local terms energy: -212.884684 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -690.473417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.473417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.473417 (E_RNA) where: Base-Base interactions energy: -477.586 where: short stacking energy: -205.345 Base-Backbone interact. energy: -0.215 local terms energy: -212.671970 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -646.135027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.135027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.135027 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.209 local terms energy: -199.429884 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -620.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.876589 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.786 local terms energy: -180.395418 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -460.729010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.729010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.729010 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.398 local terms energy: -164.300450 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -307.149534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.149534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.149534 (E_RNA) where: Base-Base interactions energy: -155.531 where: short stacking energy: -97.135 Base-Backbone interact. energy: 1.109 local terms energy: -152.727208 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -397.469222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469222 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.776 local terms energy: -146.994405 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -10.001 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -275.991212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.991212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991212 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.659 local terms energy: -118.380518 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -754.864944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.864944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.864944 (E_RNA) where: Base-Base interactions energy: -510.170 where: short stacking energy: -217.324 Base-Backbone interact. energy: -0.633 local terms energy: -244.062258 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -62.642 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: 254 Temperature: 0.950000 Total energy: -698.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.171632 (E_RNA) where: Base-Base interactions energy: -472.831 where: short stacking energy: -202.660 Base-Backbone interact. energy: -0.372 local terms energy: -224.968552 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -688.939752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.939752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.939752 (E_RNA) where: Base-Base interactions energy: -474.158 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.486 local terms energy: -214.295240 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -684.024299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.024299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.024299 (E_RNA) where: Base-Base interactions energy: -470.081 where: short stacking energy: -198.805 Base-Backbone interact. energy: 0.733 local terms energy: -214.676773 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -650.192089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.192089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.192089 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.907 local terms energy: -213.879629 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -600.003718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003718 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -160.264 Base-Backbone interact. energy: 0.402 local terms energy: -193.375320 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.223 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -488.602133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602133 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.391 local terms energy: -176.006238 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -33.376 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -313.362229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.362229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.362229 (E_RNA) where: Base-Base interactions energy: -181.611 where: short stacking energy: -98.734 Base-Backbone interact. energy: 2.130 local terms energy: -133.880635 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -366.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.326755 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -104.859 Base-Backbone interact. energy: -1.197 local terms energy: -142.020193 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -298.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.027523 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -89.660 Base-Backbone interact. energy: 0.483 local terms energy: -136.789855 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -18.370 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -745.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.903935 (E_RNA) where: Base-Base interactions energy: -529.354 where: short stacking energy: -215.689 Base-Backbone interact. energy: -1.451 local terms energy: -215.098610 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -720.485639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.485639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.485639 (E_RNA) where: Base-Base interactions energy: -485.800 where: short stacking energy: -213.738 Base-Backbone interact. energy: -1.712 local terms energy: -232.973724 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -700.444710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.444710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.444710 (E_RNA) where: Base-Base interactions energy: -484.368 where: short stacking energy: -207.711 Base-Backbone interact. energy: -0.338 local terms energy: -215.739252 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -63.796 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -689.218135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.218135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.218135 (E_RNA) where: Base-Base interactions energy: -481.329 where: short stacking energy: -194.374 Base-Backbone interact. energy: 1.342 local terms energy: -209.231614 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -61.155 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -634.524838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.524838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.524838 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -182.027 Base-Backbone interact. energy: -2.020 local terms energy: -202.556218 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -55.873 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -586.654074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654074 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.078 local terms energy: -179.207961 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.152 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: 255 Temperature: 1.200000 Total energy: -486.151927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.151927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.151927 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.197 local terms energy: -172.268641 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -33.455 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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -392.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673379 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -103.884 Base-Backbone interact. energy: -1.457 local terms energy: -156.016237 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -290.047527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.047527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.047527 (E_RNA) where: Base-Base interactions energy: -161.869 where: short stacking energy: -96.052 Base-Backbone interact. energy: 0.448 local terms energy: -128.627378 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -293.560214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.560214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.560214 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -66.947 Base-Backbone interact. energy: 0.128 local terms energy: -135.705032 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: 7.712 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -714.787276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.787276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.787276 (E_RNA) where: Base-Base interactions energy: -478.288 where: short stacking energy: -212.876 Base-Backbone interact. energy: 0.476 local terms energy: -236.975162 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -723.095329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.095329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.095329 (E_RNA) where: Base-Base interactions energy: -508.309 where: short stacking energy: -213.864 Base-Backbone interact. energy: 0.328 local terms energy: -215.113706 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -52.759 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -689.015903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.015903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.015903 (E_RNA) where: Base-Base interactions energy: -463.064 where: short stacking energy: -184.558 Base-Backbone interact. energy: -1.006 local terms energy: -224.945758 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -686.556961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.556961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.556961 (E_RNA) where: Base-Base interactions energy: -468.556 where: short stacking energy: -201.824 Base-Backbone interact. energy: -0.050 local terms energy: -217.950320 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -631.643807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.643807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.643807 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.829 local terms energy: -200.211316 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -53.155 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -608.463482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463482 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.302 local terms energy: -183.776627 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -491.103091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103091 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.030 local terms energy: -176.460821 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -34.343 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -414.721248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.721248 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -124.812 Base-Backbone interact. energy: 0.521 local terms energy: -163.151473 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -23.379 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -303.868799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.868799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.868799 (E_RNA) where: Base-Base interactions energy: -159.742 where: short stacking energy: -87.441 Base-Backbone interact. energy: -1.901 local terms energy: -142.225597 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -14.057 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -251.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.256669 (E_RNA) where: Base-Base interactions energy: -128.868 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.644 local terms energy: -121.743796 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: 4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -726.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.054419 (E_RNA) where: Base-Base interactions energy: -493.869 where: short stacking energy: -216.410 Base-Backbone interact. energy: -0.937 local terms energy: -231.248464 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -707.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.199262 (E_RNA) where: Base-Base interactions energy: -490.118 where: short stacking energy: -221.013 Base-Backbone interact. energy: -0.109 local terms energy: -216.972485 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -696.551671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.551671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.551671 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -201.338 Base-Backbone interact. energy: 1.134 local terms energy: -212.681536 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -57.504 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -692.855697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.855697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.855697 (E_RNA) where: Base-Base interactions energy: -471.643 where: short stacking energy: -202.168 Base-Backbone interact. energy: -0.503 local terms energy: -220.710130 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -632.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.889639 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -179.882 Base-Backbone interact. energy: -1.364 local terms energy: -203.919609 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -594.972803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972803 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -167.939 Base-Backbone interact. energy: -1.034 local terms energy: -188.092858 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -41.993 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: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -486.034140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034140 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.667 local terms energy: -174.343016 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -35.380 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: 257 Temperature: 1.250000 Total energy: -446.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516101 (E_RNA) where: Base-Base interactions energy: -290.327 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.481 local terms energy: -155.707984 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -24.381 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -284.625843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.625843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.625843 (E_RNA) where: Base-Base interactions energy: -138.107 where: short stacking energy: -85.223 Base-Backbone interact. energy: 3.411 local terms energy: -149.930346 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -288.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.226060 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -73.685 Base-Backbone interact. energy: 1.268 local terms energy: -137.374606 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -732.056832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.056832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.056832 (E_RNA) where: Base-Base interactions energy: -509.053 where: short stacking energy: -214.710 Base-Backbone interact. energy: -1.661 local terms energy: -221.342548 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -729.783829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.783829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.783829 (E_RNA) where: Base-Base interactions energy: -514.123 where: short stacking energy: -222.984 Base-Backbone interact. energy: -0.600 local terms energy: -215.061238 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -56.851 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -707.912774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.912774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.912774 (E_RNA) where: Base-Base interactions energy: -487.157 where: short stacking energy: -208.184 Base-Backbone interact. energy: -1.858 local terms energy: -218.897759 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -681.617562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617562 (E_RNA) where: Base-Base interactions energy: -471.989 where: short stacking energy: -192.256 Base-Backbone interact. energy: -0.662 local terms energy: -208.966795 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -633.168221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.168221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.168221 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.852 local terms energy: -206.785297 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -43.977 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -602.742897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742897 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.896 local terms energy: -177.103756 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -519.924036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.924036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924036 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.283 local terms energy: -174.814078 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -389.773296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.773296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.773296 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -112.220 Base-Backbone interact. energy: 0.460 local terms energy: -142.851445 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -288.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926802 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -74.710 Base-Backbone interact. energy: -1.233 local terms energy: -147.905068 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -10.814 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -272.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.031910 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.865 local terms energy: -132.333763 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -741.331641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.331641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.331641 (E_RNA) where: Base-Base interactions energy: -513.422 where: short stacking energy: -230.729 Base-Backbone interact. energy: -0.751 local terms energy: -227.158896 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -64.097 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -707.056548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.056548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.056548 (E_RNA) where: Base-Base interactions energy: -486.539 where: short stacking energy: -217.802 Base-Backbone interact. energy: -0.508 local terms energy: -220.009960 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -696.741030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.741030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.741030 (E_RNA) where: Base-Base interactions energy: -497.519 where: short stacking energy: -215.971 Base-Backbone interact. energy: 0.077 local terms energy: -199.299196 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -64.433 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: 259 Temperature: 1.050000 Total energy: -672.566377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.566377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.566377 (E_RNA) where: Base-Base interactions energy: -463.814 where: short stacking energy: -198.879 Base-Backbone interact. energy: -0.541 local terms energy: -208.211610 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -628.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.526513 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.953 local terms energy: -182.614136 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -48.994 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -638.689296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.689296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.689296 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -167.282 Base-Backbone interact. energy: -1.038 local terms energy: -213.245686 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -52.852 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.851721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851721 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.928 local terms energy: -197.142824 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -41.852 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -393.326433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.326433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326433 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.540 local terms energy: -138.484803 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.932 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -297.060591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.060591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060591 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -81.122 Base-Backbone interact. energy: -1.700 local terms energy: -143.810278 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -298.972405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.972405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.972405 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -71.243 Base-Backbone interact. energy: 2.438 local terms energy: -139.500200 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -730.244022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.244022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.244022 (E_RNA) where: Base-Base interactions energy: -495.267 where: short stacking energy: -222.589 Base-Backbone interact. energy: -0.931 local terms energy: -234.045310 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -715.213244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.213244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.213244 (E_RNA) where: Base-Base interactions energy: -493.242 where: short stacking energy: -208.671 Base-Backbone interact. energy: -1.245 local terms energy: -220.725453 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -58.673 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -694.074803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.074803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.074803 (E_RNA) where: Base-Base interactions energy: -480.115 where: short stacking energy: -204.701 Base-Backbone interact. energy: -0.857 local terms energy: -213.103108 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -57.412 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -661.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.940023 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.708 local terms energy: -217.241494 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -639.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.010347 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.506 local terms energy: -204.942602 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -626.130670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.130670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.130670 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.617 local terms energy: -211.172370 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -49.499 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.307018 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -171.989 Base-Backbone interact. energy: -1.110 local terms energy: -161.814407 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -42.825 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -405.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.433899 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -123.954 Base-Backbone interact. energy: -2.109 local terms energy: -147.830289 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -289.815596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.815596 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -85.294 Base-Backbone interact. energy: -1.508 local terms energy: -127.302008 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.974 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -241.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.231388 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -58.228 Base-Backbone interact. energy: 3.751 local terms energy: -125.180679 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -735.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.175077 (E_RNA) where: Base-Base interactions energy: -503.621 where: short stacking energy: -220.214 Base-Backbone interact. energy: -1.378 local terms energy: -230.176037 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -61.578 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -728.830471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.830471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.830471 (E_RNA) where: Base-Base interactions energy: -498.005 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.809 local terms energy: -230.016853 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -64.018 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -694.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.875417 (E_RNA) where: Base-Base interactions energy: -496.267 where: short stacking energy: -214.367 Base-Backbone interact. energy: 0.664 local terms energy: -199.272485 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -49.355 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -668.888649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.888649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.888649 (E_RNA) where: Base-Base interactions energy: -469.426 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.580 local terms energy: -198.882636 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -656.255824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.255824 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.214 local terms energy: -216.131784 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -51.750 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: 261 Temperature: 1.150000 Total energy: -630.090764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.090764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.090764 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.265 local terms energy: -201.645756 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -506.610698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.610698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610698 (E_RNA) where: Base-Base interactions energy: -327.187 where: short stacking energy: -136.334 Base-Backbone interact. energy: 0.454 local terms energy: -179.877859 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -33.649 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -393.931360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.931360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931360 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -110.319 Base-Backbone interact. energy: -0.528 local terms energy: -149.919303 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.383 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -294.641632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.641632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.641632 (E_RNA) where: Base-Base interactions energy: -156.946 where: short stacking energy: -77.688 Base-Backbone interact. energy: 0.831 local terms energy: -138.526741 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -11.311 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -252.198063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.198063 (E_RNA) where: Base-Base interactions energy: -120.483 where: short stacking energy: -64.856 Base-Backbone interact. energy: 0.202 local terms energy: -131.917395 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -20.703 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -712.645305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.645305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.645305 (E_RNA) where: Base-Base interactions energy: -483.505 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.387 local terms energy: -228.753183 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -729.740612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.740612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.740612 (E_RNA) where: Base-Base interactions energy: -511.538 where: short stacking energy: -210.051 Base-Backbone interact. energy: -0.589 local terms energy: -217.613755 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -675.113469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.113469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.113469 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -198.790 Base-Backbone interact. energy: 0.050 local terms energy: -208.496629 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -52.328 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -689.039358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.039358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.039358 (E_RNA) where: Base-Base interactions energy: -476.093 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.123 local terms energy: -212.822999 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -660.765463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765463 (E_RNA) where: Base-Base interactions energy: -456.438 where: short stacking energy: -198.662 Base-Backbone interact. energy: -0.957 local terms energy: -203.370253 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -57.170 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: 262 Temperature: 1.150000 Total energy: -585.643381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643381 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.120 local terms energy: -185.840189 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -535.653759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653759 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -161.678 Base-Backbone interact. energy: 0.129 local terms energy: -180.369245 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -37.989 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -397.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543460 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -133.270 Base-Backbone interact. energy: 4.652 local terms energy: -137.652770 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -23.775 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -278.890845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.890845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.890845 (E_RNA) where: Base-Base interactions energy: -161.528 where: short stacking energy: -71.608 Base-Backbone interact. energy: 5.044 local terms energy: -122.407267 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -273.622185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622185 (E_RNA) where: Base-Base interactions energy: -133.904 where: short stacking energy: -78.395 Base-Backbone interact. energy: -1.135 local terms energy: -138.583039 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -721.681539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.681539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.681539 (E_RNA) where: Base-Base interactions energy: -489.834 where: short stacking energy: -215.720 Base-Backbone interact. energy: 0.932 local terms energy: -232.779104 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -62.517 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -729.959549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.959549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.959549 (E_RNA) where: Base-Base interactions energy: -493.754 where: short stacking energy: -213.946 Base-Backbone interact. energy: -0.253 local terms energy: -235.952830 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -674.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.017419 (E_RNA) where: Base-Base interactions energy: -452.697 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.887 local terms energy: -220.433721 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -50.420 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -689.194487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.194487 (E_RNA) where: Base-Base interactions energy: -480.841 where: short stacking energy: -210.536 Base-Backbone interact. energy: -0.020 local terms energy: -208.333430 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -658.884342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.884342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.884342 (E_RNA) where: Base-Base interactions energy: -463.890 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.565 local terms energy: -194.428609 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.157441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157441 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.383 local terms energy: -205.003159 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -594.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291817 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.349 local terms energy: -178.136004 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -406.881321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.881321 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.219 local terms energy: -160.033799 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -18.711 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: 263 Temperature: 1.300000 Total energy: -280.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.256276 (E_RNA) where: Base-Base interactions energy: -136.919 where: short stacking energy: -67.699 Base-Backbone interact. energy: 0.044 local terms energy: -143.381097 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -304.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096059 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.443 local terms energy: -117.509968 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -747.463848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.463848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.463848 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -204.771 Base-Backbone interact. energy: -3.126 local terms energy: -233.468098 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -59.965 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: 264 Temperature: 0.950000 Total energy: -711.445141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.445141 (E_RNA) where: Base-Base interactions energy: -491.578 where: short stacking energy: -214.889 Base-Backbone interact. energy: -0.261 local terms energy: -219.606699 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -59.200 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -687.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.399755 (E_RNA) where: Base-Base interactions energy: -481.647 where: short stacking energy: -205.902 Base-Backbone interact. energy: -0.260 local terms energy: -205.493622 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -646.727807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.727807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.727807 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -178.557 Base-Backbone interact. energy: -1.953 local terms energy: -203.046581 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -664.936226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.936226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.936226 (E_RNA) where: Base-Base interactions energy: -451.315 where: short stacking energy: -178.546 Base-Backbone interact. energy: -1.005 local terms energy: -212.616503 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -577.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750150 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -173.146 Base-Backbone interact. energy: 0.191 local terms energy: -188.600621 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -599.919588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919588 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -162.540 Base-Backbone interact. energy: 4.219 local terms energy: -185.275555 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -399.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.088494 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -118.069 Base-Backbone interact. energy: -1.607 local terms energy: -149.218085 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -15.007 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -301.241893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.241893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.241893 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -73.198 Base-Backbone interact. energy: 0.180 local terms energy: -147.222327 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -263.255280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.255280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.255280 (E_RNA) where: Base-Base interactions energy: -129.599 where: short stacking energy: -71.574 Base-Backbone interact. energy: 1.207 local terms energy: -134.863439 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -27.182 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -733.153121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.153121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.153121 (E_RNA) where: Base-Base interactions energy: -505.019 where: short stacking energy: -220.661 Base-Backbone interact. energy: -0.434 local terms energy: -227.699818 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -704.076914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.076914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.076914 (E_RNA) where: Base-Base interactions energy: -474.645 where: short stacking energy: -217.628 Base-Backbone interact. energy: -0.269 local terms energy: -229.162285 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -707.385703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.385703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.385703 (E_RNA) where: Base-Base interactions energy: -484.640 where: short stacking energy: -210.132 Base-Backbone interact. energy: -1.176 local terms energy: -221.569951 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -61.256 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -677.080526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.080526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.080526 (E_RNA) where: Base-Base interactions energy: -460.641 where: short stacking energy: -213.254 Base-Backbone interact. energy: -0.860 local terms energy: -215.578913 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -632.650219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.650219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.650219 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.461 local terms energy: -195.561633 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -606.182732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182732 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -172.965 Base-Backbone interact. energy: 3.103 local terms energy: -191.690599 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -524.168519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168519 (E_RNA) where: Base-Base interactions energy: -344.020 where: short stacking energy: -162.767 Base-Backbone interact. energy: -1.337 local terms energy: -178.811504 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.510 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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -370.156367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.156367 (E_RNA) where: Base-Base interactions energy: -223.531 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.104 local terms energy: -146.521409 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -288.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544837 (E_RNA) where: Base-Base interactions energy: -157.761 where: short stacking energy: -78.659 Base-Backbone interact. energy: 2.887 local terms energy: -133.670005 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -5.627 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: 265 Temperature: 1.350000 Total energy: -272.408351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.408351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.408351 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -68.992 Base-Backbone interact. energy: 1.327 local terms energy: -146.749693 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -716.742860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.742860 (E_RNA) where: Base-Base interactions energy: -506.888 where: short stacking energy: -227.194 Base-Backbone interact. energy: -0.062 local terms energy: -209.792517 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -712.793788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.793788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.793788 (E_RNA) where: Base-Base interactions energy: -484.050 where: short stacking energy: -201.860 Base-Backbone interact. energy: 0.048 local terms energy: -228.792003 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -700.668756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.668756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.668756 (E_RNA) where: Base-Base interactions energy: -480.169 where: short stacking energy: -214.421 Base-Backbone interact. energy: -0.283 local terms energy: -220.216399 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -690.096078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.096078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.096078 (E_RNA) where: Base-Base interactions energy: -469.032 where: short stacking energy: -205.800 Base-Backbone interact. energy: -1.731 local terms energy: -219.333222 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -640.089693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.089693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.089693 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -173.491 Base-Backbone interact. energy: 1.881 local terms energy: -200.194027 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -45.968 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -614.622413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.622413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622413 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -185.485 Base-Backbone interact. energy: -0.234 local terms energy: -194.985571 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -51.244 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: 266 Temperature: 1.200000 Total energy: -528.740033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.740033 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -161.885 Base-Backbone interact. energy: 0.341 local terms energy: -190.299347 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.354 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -449.354369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.354369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.354369 (E_RNA) where: Base-Base interactions energy: -284.407 where: short stacking energy: -114.222 Base-Backbone interact. energy: -1.055 local terms energy: -163.891943 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -312.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.761927 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -96.350 Base-Backbone interact. energy: 0.177 local terms energy: -144.118812 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -270.947472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.947472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947472 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.539 local terms energy: -127.852251 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -711.785541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.785541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.785541 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -213.153 Base-Backbone interact. energy: -0.837 local terms energy: -215.127185 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -717.414504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.414504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.414504 (E_RNA) where: Base-Base interactions energy: -482.734 where: short stacking energy: -209.079 Base-Backbone interact. energy: -0.940 local terms energy: -233.740017 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -67.809 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -692.784443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.784443 (E_RNA) where: Base-Base interactions energy: -478.999 where: short stacking energy: -200.663 Base-Backbone interact. energy: -0.229 local terms energy: -213.556279 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -58.902 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -686.755143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.755143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.755143 (E_RNA) where: Base-Base interactions energy: -478.481 where: short stacking energy: -204.144 Base-Backbone interact. energy: -0.788 local terms energy: -207.485920 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -54.727 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -638.837245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.837245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.837245 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.490 local terms energy: -199.235685 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -611.513214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.513214 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.976 local terms energy: -194.799807 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -486.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.796316 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.046 local terms energy: -171.729074 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -464.765134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.765134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.765134 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -126.910 Base-Backbone interact. energy: 0.591 local terms energy: -147.619012 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -303.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164662 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.235 local terms energy: -135.368008 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -266.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.379152 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.582 local terms energy: -135.801697 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -714.845397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.845397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.845397 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -219.278 Base-Backbone interact. energy: -0.533 local terms energy: -212.200303 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -716.417348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.417348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.417348 (E_RNA) where: Base-Base interactions energy: -486.213 where: short stacking energy: -219.353 Base-Backbone interact. energy: -1.663 local terms energy: -228.541313 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -68.999 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -695.127703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.127703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.127703 (E_RNA) where: Base-Base interactions energy: -487.099 where: short stacking energy: -207.159 Base-Backbone interact. energy: -0.314 local terms energy: -207.714382 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -57.501 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: 268 Temperature: 1.050000 Total energy: -687.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.458914 (E_RNA) where: Base-Base interactions energy: -470.678 where: short stacking energy: -196.423 Base-Backbone interact. energy: -1.022 local terms energy: -215.758551 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -614.646482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.646482 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.157 local terms energy: -198.691053 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -44.275 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -630.375335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.375335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.375335 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -186.921 Base-Backbone interact. energy: -0.865 local terms energy: -180.892700 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -50.141 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -492.147697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147697 (E_RNA) where: Base-Base interactions energy: -331.080 where: short stacking energy: -129.344 Base-Backbone interact. energy: 0.181 local terms energy: -161.248863 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -480.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.456428 (E_RNA) where: Base-Base interactions energy: -302.126 where: short stacking energy: -144.203 Base-Backbone interact. energy: -1.781 local terms energy: -176.548724 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.578 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -328.620412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.620412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620412 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -106.926 Base-Backbone interact. energy: 1.437 local terms energy: -148.965438 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -363.754155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.754155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754155 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.139 local terms energy: -146.429108 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -712.799982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.799982 (E_RNA) where: Base-Base interactions energy: -492.314 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.340 local terms energy: -220.145769 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -702.427793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.427793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.427793 (E_RNA) where: Base-Base interactions energy: -492.443 where: short stacking energy: -200.805 Base-Backbone interact. energy: -0.756 local terms energy: -209.228640 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -61.032 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: 269 Temperature: 1.000000 Total energy: -701.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.934720 (E_RNA) where: Base-Base interactions energy: -484.341 where: short stacking energy: -215.007 Base-Backbone interact. energy: 2.421 local terms energy: -220.014901 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -62.148 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: 269 Temperature: 1.050000 Total energy: -678.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.725591 (E_RNA) where: Base-Base interactions energy: -472.812 where: short stacking energy: -197.168 Base-Backbone interact. energy: 0.729 local terms energy: -206.642429 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -639.272853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.272853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.272853 (E_RNA) where: Base-Base interactions energy: -450.397 where: short stacking energy: -187.416 Base-Backbone interact. energy: -0.415 local terms energy: -188.461520 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -617.158616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.158616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.158616 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -189.971 Base-Backbone interact. energy: -1.126 local terms energy: -187.247702 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -48.187 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -494.492794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.492794 (E_RNA) where: Base-Base interactions energy: -315.469 where: short stacking energy: -143.392 Base-Backbone interact. energy: -1.723 local terms energy: -177.301288 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -445.988421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.988421 (E_RNA) where: Base-Base interactions energy: -284.335 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.487 local terms energy: -161.166326 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -308.683142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.683142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683142 (E_RNA) where: Base-Base interactions energy: -159.448 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.462 local terms energy: -148.773133 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -384.027218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.027218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.027218 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.168 local terms energy: -142.341989 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -740.094941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.094941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.094941 (E_RNA) where: Base-Base interactions energy: -516.598 where: short stacking energy: -224.725 Base-Backbone interact. energy: -0.983 local terms energy: -222.514337 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -700.809347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.809347 (E_RNA) where: Base-Base interactions energy: -481.538 where: short stacking energy: -202.705 Base-Backbone interact. energy: 2.113 local terms energy: -221.384188 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -717.356705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.356705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.356705 (E_RNA) where: Base-Base interactions energy: -478.752 where: short stacking energy: -205.874 Base-Backbone interact. energy: -1.442 local terms energy: -237.162923 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -673.381170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.381170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.381170 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -199.188 Base-Backbone interact. energy: -0.180 local terms energy: -218.519926 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -62.062 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -631.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.631769 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -179.568 Base-Backbone interact. energy: 1.095 local terms energy: -199.256428 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -43.263 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -611.551076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551076 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.269 local terms energy: -181.136286 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -44.796 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -472.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140398 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.105 local terms energy: -176.784752 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -29.790 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -496.416556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416556 (E_RNA) where: Base-Base interactions energy: -316.810 where: short stacking energy: -146.531 Base-Backbone interact. energy: -1.138 local terms energy: -178.468192 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -409.940907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.940907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.940907 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -107.123 Base-Backbone interact. energy: 0.279 local terms energy: -160.346120 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -21.953 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -289.243121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.243121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.243121 (E_RNA) where: Base-Base interactions energy: -169.083 where: short stacking energy: -101.730 Base-Backbone interact. energy: -1.975 local terms energy: -118.185377 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -743.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.858066 (E_RNA) where: Base-Base interactions energy: -507.978 where: short stacking energy: -228.135 Base-Backbone interact. energy: 0.383 local terms energy: -236.262822 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -719.024537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.024537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.024537 (E_RNA) where: Base-Base interactions energy: -496.620 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.137 local terms energy: -222.267600 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -687.415262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.415262 (E_RNA) where: Base-Base interactions energy: -465.360 where: short stacking energy: -192.580 Base-Backbone interact. energy: -0.964 local terms energy: -221.090949 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -667.837078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.837078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.837078 (E_RNA) where: Base-Base interactions energy: -469.243 where: short stacking energy: -202.398 Base-Backbone interact. energy: -0.934 local terms energy: -197.660112 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -671.942775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.942775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.942775 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -200.732 Base-Backbone interact. energy: -0.182 local terms energy: -200.369216 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -603.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863593 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.589 local terms energy: -189.541170 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -49.166 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -478.181149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181149 (E_RNA) where: Base-Base interactions energy: -305.467 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.246 local terms energy: -172.467945 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.542 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -495.608349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.608349 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.224 local terms energy: -171.156432 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -388.298123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298123 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -112.530 Base-Backbone interact. energy: 0.333 local terms energy: -146.429349 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -18.497 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -254.511901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.511901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511901 (E_RNA) where: Base-Base interactions energy: -125.451 where: short stacking energy: -78.219 Base-Backbone interact. energy: 0.028 local terms energy: -129.088807 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -735.226018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.226018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.226018 (E_RNA) where: Base-Base interactions energy: -511.742 where: short stacking energy: -221.204 Base-Backbone interact. energy: -1.250 local terms energy: -222.234179 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -708.727770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.727770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.727770 (E_RNA) where: Base-Base interactions energy: -478.666 where: short stacking energy: -211.162 Base-Backbone interact. energy: -0.592 local terms energy: -229.469323 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -61.831 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -679.634166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.634166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.634166 (E_RNA) where: Base-Base interactions energy: -462.399 where: short stacking energy: -202.876 Base-Backbone interact. energy: 0.337 local terms energy: -217.571932 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -679.867097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.867097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.867097 (E_RNA) where: Base-Base interactions energy: -468.494 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.387 local terms energy: -210.985518 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -697.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.114153 (E_RNA) where: Base-Base interactions energy: -479.895 where: short stacking energy: -206.943 Base-Backbone interact. energy: 1.169 local terms energy: -218.387915 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -54.213 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: 272 Temperature: 1.150000 Total energy: -620.485188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485188 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.798 local terms energy: -189.902701 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -511.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299361 (E_RNA) where: Base-Base interactions energy: -336.178 where: short stacking energy: -142.085 Base-Backbone interact. energy: -1.209 local terms energy: -173.912709 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -476.057392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.057392 (E_RNA) where: Base-Base interactions energy: -315.466 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.017 local terms energy: -160.574398 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -379.212620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212620 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.916 local terms energy: -140.938185 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -252.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.921158 (E_RNA) where: Base-Base interactions energy: -132.853 where: short stacking energy: -74.485 Base-Backbone interact. energy: 0.278 local terms energy: -120.345797 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -736.465299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.465299 (E_RNA) where: Base-Base interactions energy: -501.866 where: short stacking energy: -215.509 Base-Backbone interact. energy: -1.827 local terms energy: -232.771873 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -714.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.443473 (E_RNA) where: Base-Base interactions energy: -483.665 where: short stacking energy: -210.764 Base-Backbone interact. energy: -0.494 local terms energy: -230.284730 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -677.189644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.189644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.189644 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -208.804 Base-Backbone interact. energy: -1.026 local terms energy: -197.845985 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -58.947 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -675.195757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.195757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.195757 (E_RNA) where: Base-Base interactions energy: -466.867 where: short stacking energy: -187.071 Base-Backbone interact. energy: -1.092 local terms energy: -207.237034 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -51.769 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -675.350807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.350807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.350807 (E_RNA) where: Base-Base interactions energy: -460.611 where: short stacking energy: -190.341 Base-Backbone interact. energy: -1.814 local terms energy: -212.926520 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -58.939 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -625.760393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.760393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760393 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.361 local terms energy: -184.017953 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -446.207706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.207706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207706 (E_RNA) where: Base-Base interactions energy: -298.402 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.619 local terms energy: -147.186677 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -32.034 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -462.502598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.502598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.502598 (E_RNA) where: Base-Base interactions energy: -287.022 where: short stacking energy: -125.572 Base-Backbone interact. energy: -1.289 local terms energy: -174.191674 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -36.526 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -389.515357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515357 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -99.035 Base-Backbone interact. energy: -1.044 local terms energy: -139.204355 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -8.698 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -283.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921941 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -76.673 Base-Backbone interact. energy: -0.992 local terms energy: -140.721814 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -741.783423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.783423 (E_RNA) where: Base-Base interactions energy: -510.144 where: short stacking energy: -222.876 Base-Backbone interact. energy: 0.306 local terms energy: -231.945264 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -719.943189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.943189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.943189 (E_RNA) where: Base-Base interactions energy: -491.180 where: short stacking energy: -203.680 Base-Backbone interact. energy: -0.343 local terms energy: -228.420180 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -63.507 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -680.443152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.443152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.443152 (E_RNA) where: Base-Base interactions energy: -459.033 where: short stacking energy: -200.770 Base-Backbone interact. energy: -0.904 local terms energy: -220.506107 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -657.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.591284 (E_RNA) where: Base-Base interactions energy: -461.720 where: short stacking energy: -189.618 Base-Backbone interact. energy: -1.400 local terms energy: -194.471067 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -58.302 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: 274 Temperature: 1.100000 Total energy: -689.508557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508557 (E_RNA) where: Base-Base interactions energy: -489.490 where: short stacking energy: -209.337 Base-Backbone interact. energy: -1.879 local terms energy: -198.139574 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -593.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613285 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.915 local terms energy: -175.131833 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -495.957874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.957874 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.341 local terms energy: -173.212017 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -437.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.232109 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -120.782 Base-Backbone interact. energy: 0.934 local terms energy: -156.362168 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -370.415227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.415227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.415227 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -116.293 Base-Backbone interact. energy: -1.006 local terms energy: -137.251048 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -278.849166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.849166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.849166 (E_RNA) where: Base-Base interactions energy: -154.117 where: short stacking energy: -81.274 Base-Backbone interact. energy: 1.519 local terms energy: -126.250569 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -735.351784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.351784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.351784 (E_RNA) where: Base-Base interactions energy: -510.743 where: short stacking energy: -222.110 Base-Backbone interact. energy: -1.031 local terms energy: -223.576989 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -64.203 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -724.243849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.243849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.243849 (E_RNA) where: Base-Base interactions energy: -490.775 where: short stacking energy: -220.564 Base-Backbone interact. energy: -0.458 local terms energy: -233.010563 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -695.237841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.237841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.237841 (E_RNA) where: Base-Base interactions energy: -474.147 where: short stacking energy: -207.910 Base-Backbone interact. energy: -1.110 local terms energy: -219.980468 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -65.045 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -688.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.971417 (E_RNA) where: Base-Base interactions energy: -485.293 where: short stacking energy: -202.990 Base-Backbone interact. energy: -0.841 local terms energy: -202.837889 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -51.340 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: 275 Temperature: 1.100000 Total energy: -644.666585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.666585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.666585 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -184.370 Base-Backbone interact. energy: 0.460 local terms energy: -200.197747 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -610.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035395 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.969 local terms energy: -179.702539 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -43.126 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -503.766634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.766634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766634 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -145.564 Base-Backbone interact. energy: 1.561 local terms energy: -165.810261 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -433.890181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.890181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890181 (E_RNA) where: Base-Base interactions energy: -257.228 where: short stacking energy: -119.813 Base-Backbone interact. energy: 0.389 local terms energy: -177.051993 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -326.835548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.835548 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -87.808 Base-Backbone interact. energy: 1.092 local terms energy: -129.155551 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.339 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -262.908014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.908014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.908014 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -75.719 Base-Backbone interact. energy: 1.827 local terms energy: -108.802114 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: 6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -733.982434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.982434 (E_RNA) where: Base-Base interactions energy: -504.400 where: short stacking energy: -223.133 Base-Backbone interact. energy: -0.051 local terms energy: -229.531240 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -62.331 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -733.413440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.413440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.413440 (E_RNA) where: Base-Base interactions energy: -506.146 where: short stacking energy: -212.888 Base-Backbone interact. energy: -1.597 local terms energy: -225.670964 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -694.709583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.709583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.709583 (E_RNA) where: Base-Base interactions energy: -473.852 where: short stacking energy: -211.928 Base-Backbone interact. energy: 2.029 local terms energy: -222.886445 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -60.464 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -697.615487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.615487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.615487 (E_RNA) where: Base-Base interactions energy: -483.854 where: short stacking energy: -198.497 Base-Backbone interact. energy: -1.368 local terms energy: -212.393549 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -648.804068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.804068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.804068 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -188.941 Base-Backbone interact. energy: -0.108 local terms energy: -216.987632 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.131803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131803 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.768 local terms energy: -161.697156 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -30.393 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -500.444464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.444464 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.355 local terms energy: -163.486194 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -402.619241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.619241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.619241 (E_RNA) where: Base-Base interactions energy: -251.072 where: short stacking energy: -103.639 Base-Backbone interact. energy: -2.887 local terms energy: -148.659713 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -365.951134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951134 (E_RNA) where: Base-Base interactions energy: -209.956 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.606 local terms energy: -155.389629 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -287.532292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.532292 (E_RNA) where: Base-Base interactions energy: -159.252 where: short stacking energy: -82.143 Base-Backbone interact. energy: 0.136 local terms energy: -128.416890 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -724.705167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.705167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.705167 (E_RNA) where: Base-Base interactions energy: -494.335 where: short stacking energy: -218.287 Base-Backbone interact. energy: -0.421 local terms energy: -229.948979 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -63.071 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -704.373527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.373527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.373527 (E_RNA) where: Base-Base interactions energy: -484.667 where: short stacking energy: -206.415 Base-Backbone interact. energy: -1.398 local terms energy: -218.308834 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -55.536 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -706.449396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.449396 (E_RNA) where: Base-Base interactions energy: -484.515 where: short stacking energy: -211.530 Base-Backbone interact. energy: -0.714 local terms energy: -221.220385 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -678.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.579668 (E_RNA) where: Base-Base interactions energy: -466.269 where: short stacking energy: -184.677 Base-Backbone interact. energy: -1.270 local terms energy: -211.040412 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -637.908947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.908947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.908947 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -190.599 Base-Backbone interact. energy: 3.853 local terms energy: -198.193937 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -592.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514370 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -162.232 Base-Backbone interact. energy: 1.385 local terms energy: -193.095078 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -527.439516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439516 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.150 local terms energy: -179.930949 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -387.963190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.963190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.963190 (E_RNA) where: Base-Base interactions energy: -234.040 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.267 local terms energy: -153.656985 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -365.910372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.910372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.910372 (E_RNA) where: Base-Base interactions energy: -215.643 where: short stacking energy: -103.680 Base-Backbone interact. energy: 0.331 local terms energy: -150.597660 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -304.790391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.790391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.790391 (E_RNA) where: Base-Base interactions energy: -169.605 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.110 local terms energy: -135.295899 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -730.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.223976 (E_RNA) where: Base-Base interactions energy: -491.239 where: short stacking energy: -212.988 Base-Backbone interact. energy: 1.079 local terms energy: -240.064099 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -697.434013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.434013 (E_RNA) where: Base-Base interactions energy: -481.584 where: short stacking energy: -206.158 Base-Backbone interact. energy: -0.639 local terms energy: -215.211191 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -707.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.126447 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -210.852 Base-Backbone interact. energy: -0.818 local terms energy: -214.959831 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -60.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -695.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.432067 (E_RNA) where: Base-Base interactions energy: -488.897 where: short stacking energy: -198.013 Base-Backbone interact. energy: -0.410 local terms energy: -206.125149 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -60.266 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: 278 Temperature: 1.100000 Total energy: -653.050967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.050967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.050967 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -191.391 Base-Backbone interact. energy: -1.114 local terms energy: -204.967137 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -605.782210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.782210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.782210 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.968 local terms energy: -185.192641 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -44.107 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -535.548240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.548240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548240 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.108 local terms energy: -186.264469 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -388.497834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.497834 (E_RNA) where: Base-Base interactions energy: -246.347 where: short stacking energy: -118.800 Base-Backbone interact. energy: 1.201 local terms energy: -143.352241 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -369.428692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.428692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428692 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -108.120 Base-Backbone interact. energy: -1.538 local terms energy: -136.490769 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.978 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -283.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.402444 (E_RNA) where: Base-Base interactions energy: -153.385 where: short stacking energy: -98.720 Base-Backbone interact. energy: -0.576 local terms energy: -129.441833 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -738.629025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.629025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.629025 (E_RNA) where: Base-Base interactions energy: -495.333 where: short stacking energy: -207.784 Base-Backbone interact. energy: -1.367 local terms energy: -241.928280 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -725.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.004412 (E_RNA) where: Base-Base interactions energy: -513.716 where: short stacking energy: -218.992 Base-Backbone interact. energy: -0.760 local terms energy: -210.528200 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -694.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380394 (E_RNA) where: Base-Base interactions energy: -484.638 where: short stacking energy: -201.134 Base-Backbone interact. energy: -0.239 local terms energy: -209.502738 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -676.511360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.511360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.511360 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -197.159 Base-Backbone interact. energy: -0.173 local terms energy: -199.668219 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -688.292763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.292763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.292763 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -194.034 Base-Backbone interact. energy: -0.602 local terms energy: -221.251297 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -51.490 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -630.603508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.603508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.603508 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -180.232 Base-Backbone interact. energy: -0.178 local terms energy: -191.511110 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -54.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -532.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018931 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.414 local terms energy: -184.978536 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -414.499653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.499653 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.585 local terms energy: -155.164709 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -31.778 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -387.632851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.632851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632851 (E_RNA) where: Base-Base interactions energy: -242.541 where: short stacking energy: -117.515 Base-Backbone interact. energy: -1.378 local terms energy: -143.713914 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.430 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -283.851236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.851236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851236 (E_RNA) where: Base-Base interactions energy: -152.694 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.427 local terms energy: -130.730301 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -743.530225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.530225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.530225 (E_RNA) where: Base-Base interactions energy: -518.449 where: short stacking energy: -214.554 Base-Backbone interact. energy: -3.214 local terms energy: -221.867353 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -719.734935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.734935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.734935 (E_RNA) where: Base-Base interactions energy: -487.578 where: short stacking energy: -209.094 Base-Backbone interact. energy: -1.676 local terms energy: -230.481336 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -704.128793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.128793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.128793 (E_RNA) where: Base-Base interactions energy: -500.564 where: short stacking energy: -198.738 Base-Backbone interact. energy: 2.727 local terms energy: -206.291561 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -56.596 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -654.788194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.788194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.788194 (E_RNA) where: Base-Base interactions energy: -453.992 where: short stacking energy: -186.293 Base-Backbone interact. energy: -0.966 local terms energy: -199.830721 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -50.711 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: 280 Temperature: 1.100000 Total energy: -674.183695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.183695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.183695 (E_RNA) where: Base-Base interactions energy: -463.280 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.355 local terms energy: -210.548341 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -613.941488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.941488 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.407 local terms energy: -190.063472 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -47.921 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -521.870540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870540 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.091 local terms energy: -179.359147 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -32.801 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -409.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.667966 (E_RNA) where: Base-Base interactions energy: -253.045 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.437 local terms energy: -156.186005 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -387.549482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.549482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549482 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.504 local terms energy: -144.021965 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -14.583 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -300.141525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.141525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.141525 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -97.527 Base-Backbone interact. energy: -1.595 local terms energy: -126.574810 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -771.530984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.530984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.530984 (E_RNA) where: Base-Base interactions energy: -549.563 where: short stacking energy: -225.730 Base-Backbone interact. energy: -2.258 local terms energy: -219.709710 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -59.911 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -729.902539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.902539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.902539 (E_RNA) where: Base-Base interactions energy: -498.672 where: short stacking energy: -205.634 Base-Backbone interact. energy: -1.755 local terms energy: -229.475856 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -696.678251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.678251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.678251 (E_RNA) where: Base-Base interactions energy: -473.671 where: short stacking energy: -185.476 Base-Backbone interact. energy: 0.416 local terms energy: -223.422744 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -676.522624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.522624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.522624 (E_RNA) where: Base-Base interactions energy: -468.515 where: short stacking energy: -201.672 Base-Backbone interact. energy: -0.216 local terms energy: -207.792489 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -56.052 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -693.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.343494 (E_RNA) where: Base-Base interactions energy: -479.932 where: short stacking energy: -210.005 Base-Backbone interact. energy: -0.393 local terms energy: -213.018416 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -66.174 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -620.053746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.053746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.053746 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.469 local terms energy: -193.592767 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -500.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994441 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.288 local terms energy: -167.170999 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -419.839047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.839047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.839047 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.147 local terms energy: -153.900351 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -409.645677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.645677 (E_RNA) where: Base-Base interactions energy: -242.231 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.656 local terms energy: -166.758352 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -301.537926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.537926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.537926 (E_RNA) where: Base-Base interactions energy: -167.969 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.516 local terms energy: -133.052410 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -743.163988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.163988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.163988 (E_RNA) where: Base-Base interactions energy: -522.419 where: short stacking energy: -223.164 Base-Backbone interact. energy: -0.794 local terms energy: -219.950248 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -718.675777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.675777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675777 (E_RNA) where: Base-Base interactions energy: -494.600 where: short stacking energy: -215.581 Base-Backbone interact. energy: -0.021 local terms energy: -224.054831 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -684.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.080008 (E_RNA) where: Base-Base interactions energy: -467.749 where: short stacking energy: -202.608 Base-Backbone interact. energy: -0.649 local terms energy: -215.681378 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -677.500736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.500736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.500736 (E_RNA) where: Base-Base interactions energy: -462.457 where: short stacking energy: -202.919 Base-Backbone interact. energy: -0.597 local terms energy: -214.446632 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -59.376 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -677.394145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.394145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.394145 (E_RNA) where: Base-Base interactions energy: -476.519 where: short stacking energy: -203.808 Base-Backbone interact. energy: -0.470 local terms energy: -200.405158 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -51.770 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -591.447590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447590 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -166.668 Base-Backbone interact. energy: -1.143 local terms energy: -195.096961 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -490.155882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.155882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.155882 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.077 local terms energy: -181.509245 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -402.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.663577 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -108.004 Base-Backbone interact. energy: 2.348 local terms energy: -154.469090 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.895 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -388.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489501 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.274 local terms energy: -145.879727 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -292.156311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.156311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.156311 (E_RNA) where: Base-Base interactions energy: -165.982 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.544 local terms energy: -125.630443 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -755.222978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.222978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.222978 (E_RNA) where: Base-Base interactions energy: -522.057 where: short stacking energy: -221.796 Base-Backbone interact. energy: -1.529 local terms energy: -231.636865 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -725.091910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.091910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.091910 (E_RNA) where: Base-Base interactions energy: -509.164 where: short stacking energy: -210.358 Base-Backbone interact. energy: -0.541 local terms energy: -215.387251 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -685.691472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.691472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.691472 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.375 local terms energy: -218.614909 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -701.367062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.367062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.367062 (E_RNA) where: Base-Base interactions energy: -482.795 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.356 local terms energy: -218.216095 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -632.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.408356 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.641 local terms energy: -207.927700 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -55.020 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -599.311597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311597 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.270 local terms energy: -195.290048 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.573 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -530.953156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953156 (E_RNA) where: Base-Base interactions energy: -347.439 where: short stacking energy: -144.234 Base-Backbone interact. energy: 0.089 local terms energy: -183.603880 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -395.939825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.939825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939825 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.727 local terms energy: -144.901927 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -365.249276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.249276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.249276 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.407 local terms energy: -148.921945 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -11.327 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -291.218887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.218887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.218887 (E_RNA) where: Base-Base interactions energy: -154.782 where: short stacking energy: -75.148 Base-Backbone interact. energy: 0.604 local terms energy: -137.040988 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -734.622986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.622986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.622986 (E_RNA) where: Base-Base interactions energy: -501.047 where: short stacking energy: -219.334 Base-Backbone interact. energy: -0.066 local terms energy: -233.510621 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -62.249 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: 284 Temperature: 0.950000 Total energy: -718.337551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.337551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.337551 (E_RNA) where: Base-Base interactions energy: -507.328 where: short stacking energy: -209.170 Base-Backbone interact. energy: -1.244 local terms energy: -209.765724 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -706.454453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.454453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.454453 (E_RNA) where: Base-Base interactions energy: -477.327 where: short stacking energy: -219.003 Base-Backbone interact. energy: -1.397 local terms energy: -227.730569 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -62.448 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -684.182438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.182438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.182438 (E_RNA) where: Base-Base interactions energy: -475.652 where: short stacking energy: -200.055 Base-Backbone interact. energy: -0.210 local terms energy: -208.320173 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -644.418528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.418528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418528 (E_RNA) where: Base-Base interactions energy: -452.429 where: short stacking energy: -194.124 Base-Backbone interact. energy: -0.154 local terms energy: -191.835398 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -606.861066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861066 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -173.390 Base-Backbone interact. energy: 2.082 local terms energy: -202.061667 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -509.658400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.658400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.658400 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.344 local terms energy: -180.903379 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -374.185818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.185818 (E_RNA) where: Base-Base interactions energy: -227.205 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.419 local terms energy: -146.561923 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -395.560121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.560121 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.166 local terms energy: -144.927842 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -293.486154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.486154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.486154 (E_RNA) where: Base-Base interactions energy: -176.595 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.939 local terms energy: -115.951565 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -740.513313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.513313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.513313 (E_RNA) where: Base-Base interactions energy: -525.834 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.538 local terms energy: -214.141310 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -713.973847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.973847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.973847 (E_RNA) where: Base-Base interactions energy: -491.812 where: short stacking energy: -208.384 Base-Backbone interact. energy: 0.737 local terms energy: -222.898959 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -717.218513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.218513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.218513 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -208.987 Base-Backbone interact. energy: -2.061 local terms energy: -221.268723 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -57.586 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -690.378546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.378546 (E_RNA) where: Base-Base interactions energy: -477.033 where: short stacking energy: -189.155 Base-Backbone interact. energy: 0.186 local terms energy: -213.531009 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -58.081 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -624.157499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.157499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.157499 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -172.264 Base-Backbone interact. energy: -1.683 local terms energy: -200.308632 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -582.755964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755964 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -159.293 Base-Backbone interact. energy: -1.183 local terms energy: -188.025242 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -500.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716397 (E_RNA) where: Base-Base interactions energy: -317.750 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.784 local terms energy: -182.182051 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -392.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359584 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.296 local terms energy: -154.854589 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -384.540554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.540554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540554 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -97.565 Base-Backbone interact. energy: 3.556 local terms energy: -158.518223 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -18.339 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -294.768436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.768436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.768436 (E_RNA) where: Base-Base interactions energy: -152.453 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.087 local terms energy: -142.228981 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -752.276097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.276097 (E_RNA) where: Base-Base interactions energy: -518.373 where: short stacking energy: -219.262 Base-Backbone interact. energy: -0.886 local terms energy: -233.016646 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -62.966 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -708.634495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.634495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.634495 (E_RNA) where: Base-Base interactions energy: -491.456 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.059 local terms energy: -217.119920 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -700.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.179420 (E_RNA) where: Base-Base interactions energy: -482.870 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.810 local terms energy: -216.499524 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -678.672751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.672751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.672751 (E_RNA) where: Base-Base interactions energy: -475.179 where: short stacking energy: -203.075 Base-Backbone interact. energy: -0.693 local terms energy: -202.801047 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -54.802 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -637.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.898100 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -175.936 Base-Backbone interact. energy: -1.365 local terms energy: -195.605211 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -47.782 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -587.831641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831641 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.975 local terms energy: -194.035497 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -48.218 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -518.364467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364467 (E_RNA) where: Base-Base interactions energy: -333.033 where: short stacking energy: -137.519 Base-Backbone interact. energy: -1.167 local terms energy: -184.163990 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -405.785322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.785322 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.870 local terms energy: -144.955494 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -381.332005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.332005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.332005 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.393 local terms energy: -148.104319 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -18.641 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -299.668079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.668079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.668079 (E_RNA) where: Base-Base interactions energy: -165.224 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.651 local terms energy: -133.793031 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.753 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -743.689108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.689108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.689108 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -229.024 Base-Backbone interact. energy: -0.270 local terms energy: -217.802035 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -61.368 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -711.562923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.562923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.562923 (E_RNA) where: Base-Base interactions energy: -471.692 where: short stacking energy: -200.108 Base-Backbone interact. energy: -1.197 local terms energy: -238.674289 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -65.016 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -725.144506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.144506 (E_RNA) where: Base-Base interactions energy: -486.634 where: short stacking energy: -211.023 Base-Backbone interact. energy: -0.109 local terms energy: -238.401665 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -661.418742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.418742 (E_RNA) where: Base-Base interactions energy: -446.341 where: short stacking energy: -182.316 Base-Backbone interact. energy: -0.254 local terms energy: -214.823918 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -661.301374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.301374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.301374 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -200.350 Base-Backbone interact. energy: -1.176 local terms energy: -204.952521 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -56.909 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -593.017733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017733 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.703 local terms energy: -189.583279 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -43.936 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -517.819488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819488 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.920 local terms energy: -177.649230 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -415.408212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.408212 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.284 local terms energy: -161.526089 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -23.320 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -390.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576469 (E_RNA) where: Base-Base interactions energy: -230.392 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.590 local terms energy: -159.594821 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -294.725500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.725500 (E_RNA) where: Base-Base interactions energy: -163.970 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.921 local terms energy: -129.834482 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -31.827 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -740.523637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.523637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.523637 (E_RNA) where: Base-Base interactions energy: -517.839 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.144 local terms energy: -222.539693 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -740.679208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.679208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.679208 (E_RNA) where: Base-Base interactions energy: -508.695 where: short stacking energy: -224.179 Base-Backbone interact. energy: -0.433 local terms energy: -231.551071 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -61.648 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -725.514726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.514726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.514726 (E_RNA) where: Base-Base interactions energy: -508.659 where: short stacking energy: -214.530 Base-Backbone interact. energy: -0.963 local terms energy: -215.892372 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -66.284 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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -651.691448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.691448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.691448 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -191.535 Base-Backbone interact. energy: -0.410 local terms energy: -201.089321 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -650.120246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120246 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.127 local terms energy: -206.657473 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -53.025 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -597.365212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365212 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.223 local terms energy: -181.264082 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -532.139046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139046 (E_RNA) where: Base-Base interactions energy: -327.382 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.703 local terms energy: -204.054376 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -400.208320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.208320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.208320 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -123.048 Base-Backbone interact. energy: -1.474 local terms energy: -139.097828 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -407.759240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.759240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.759240 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -120.893 Base-Backbone interact. energy: 0.174 local terms energy: -143.364912 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -345.800275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.800275 (E_RNA) where: Base-Base interactions energy: -211.460 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.745 local terms energy: -133.595376 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -729.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.278468 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -215.731 Base-Backbone interact. energy: -1.095 local terms energy: -234.561838 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -728.650307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.650307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.650307 (E_RNA) where: Base-Base interactions energy: -507.291 where: short stacking energy: -211.915 Base-Backbone interact. energy: -0.566 local terms energy: -220.793657 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -715.509121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.509121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.509121 (E_RNA) where: Base-Base interactions energy: -495.132 where: short stacking energy: -201.514 Base-Backbone interact. energy: -0.093 local terms energy: -220.283476 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -682.316695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.316695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.316695 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -192.473 Base-Backbone interact. energy: -0.114 local terms energy: -212.148924 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -57.010 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -649.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186701 (E_RNA) where: Base-Base interactions energy: -453.248 where: short stacking energy: -187.371 Base-Backbone interact. energy: -1.197 local terms energy: -194.741202 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -52.117 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -593.274810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274810 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -165.307 Base-Backbone interact. energy: 0.027 local terms energy: -203.405795 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -508.806067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.806067 (E_RNA) where: Base-Base interactions energy: -336.967 where: short stacking energy: -157.411 Base-Backbone interact. energy: -1.488 local terms energy: -170.350380 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -40.923 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -428.758671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.758671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.758671 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -123.568 Base-Backbone interact. energy: -1.507 local terms energy: -160.101505 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -387.035541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.035541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.035541 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -112.485 Base-Backbone interact. energy: 3.553 local terms energy: -156.366269 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -368.109938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.109938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.109938 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -100.068 Base-Backbone interact. energy: -1.400 local terms energy: -159.359071 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -747.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.799400 (E_RNA) where: Base-Base interactions energy: -518.571 where: short stacking energy: -227.247 Base-Backbone interact. energy: -1.555 local terms energy: -227.673265 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -68.103 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -687.643455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.643455 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -199.130 Base-Backbone interact. energy: -0.020 local terms energy: -230.559621 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -62.899 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -715.907550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.907550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.907550 (E_RNA) where: Base-Base interactions energy: -499.648 where: short stacking energy: -217.077 Base-Backbone interact. energy: -0.599 local terms energy: -215.660377 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -682.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.757715 (E_RNA) where: Base-Base interactions energy: -466.066 where: short stacking energy: -201.554 Base-Backbone interact. energy: -0.417 local terms energy: -216.275134 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -55.618 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -635.751495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.751495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.751495 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -180.367 Base-Backbone interact. energy: -0.890 local terms energy: -204.103235 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -608.009537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.009537 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.580 local terms energy: -171.673332 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -508.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146006 (E_RNA) where: Base-Base interactions energy: -326.950 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.662 local terms energy: -180.533647 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -35.827 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -355.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867543 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -102.728 Base-Backbone interact. energy: 1.268 local terms energy: -143.605795 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -369.991160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.991160 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.494 local terms energy: -145.777389 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -14.230 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -367.892184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.892184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.892184 (E_RNA) where: Base-Base interactions energy: -218.013 where: short stacking energy: -98.322 Base-Backbone interact. energy: 0.199 local terms energy: -150.078750 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -748.823354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.823354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.823354 (E_RNA) where: Base-Base interactions energy: -522.131 where: short stacking energy: -229.159 Base-Backbone interact. energy: 0.658 local terms energy: -227.350373 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -72.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -729.743579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.743579 (E_RNA) where: Base-Base interactions energy: -510.977 where: short stacking energy: -212.946 Base-Backbone interact. energy: -1.661 local terms energy: -217.106106 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -57.334 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: 291 Temperature: 1.000000 Total energy: -705.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.235524 (E_RNA) where: Base-Base interactions energy: -482.583 where: short stacking energy: -209.510 Base-Backbone interact. energy: -0.159 local terms energy: -222.493077 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -669.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.003766 (E_RNA) where: Base-Base interactions energy: -456.474 where: short stacking energy: -195.739 Base-Backbone interact. energy: -1.486 local terms energy: -211.044447 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -61.197 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -679.485566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.485566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.485566 (E_RNA) where: Base-Base interactions energy: -461.190 where: short stacking energy: -196.406 Base-Backbone interact. energy: 3.372 local terms energy: -221.667572 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -58.012 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -589.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940531 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.685 local terms energy: -183.878049 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -505.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139568 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.083 local terms energy: -175.066566 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -37.416 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -366.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.820504 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.996 local terms energy: -147.401855 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -30.979 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -380.215473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.215473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.215473 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -120.224 Base-Backbone interact. energy: 0.496 local terms energy: -119.497870 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -410.142484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.142484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.142484 (E_RNA) where: Base-Base interactions energy: -246.460 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.282 local terms energy: -163.400416 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -750.467092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.467092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.467092 (E_RNA) where: Base-Base interactions energy: -521.999 where: short stacking energy: -223.440 Base-Backbone interact. energy: -0.972 local terms energy: -227.496658 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -62.589 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -735.834212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.834212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.834212 (E_RNA) where: Base-Base interactions energy: -502.600 where: short stacking energy: -209.434 Base-Backbone interact. energy: 3.252 local terms energy: -236.485980 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -684.867174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.867174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.867174 (E_RNA) where: Base-Base interactions energy: -472.471 where: short stacking energy: -188.563 Base-Backbone interact. energy: -1.113 local terms energy: -211.282983 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -703.576903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.576903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.576903 (E_RNA) where: Base-Base interactions energy: -466.356 where: short stacking energy: -218.966 Base-Backbone interact. energy: -1.018 local terms energy: -236.202709 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -68.886 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -639.794096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.794096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.794096 (E_RNA) where: Base-Base interactions energy: -451.821 where: short stacking energy: -186.434 Base-Backbone interact. energy: 0.096 local terms energy: -188.068554 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -48.289 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -599.301622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301622 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -169.782 Base-Backbone interact. energy: -1.050 local terms energy: -187.614137 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -544.713680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.713680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.713680 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -173.639 Base-Backbone interact. energy: 1.302 local terms energy: -179.759767 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -371.049676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.049676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049676 (E_RNA) where: Base-Base interactions energy: -220.177 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.361 local terms energy: -150.511884 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -377.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.455634 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -101.680 Base-Backbone interact. energy: 0.242 local terms energy: -156.753153 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -391.148788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.148788 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -110.414 Base-Backbone interact. energy: 0.015 local terms energy: -124.568017 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -729.780816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.780816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.780816 (E_RNA) where: Base-Base interactions energy: -491.085 where: short stacking energy: -219.568 Base-Backbone interact. energy: -0.815 local terms energy: -237.880264 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -744.783866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.783866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783866 (E_RNA) where: Base-Base interactions energy: -519.532 where: short stacking energy: -232.181 Base-Backbone interact. energy: -0.486 local terms energy: -224.765822 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -679.788313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.788313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.788313 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -192.230 Base-Backbone interact. energy: -0.010 local terms energy: -217.329507 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -666.661420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.661420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.661420 (E_RNA) where: Base-Base interactions energy: -452.898 where: short stacking energy: -177.999 Base-Backbone interact. energy: -0.740 local terms energy: -213.023633 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -678.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.651094 (E_RNA) where: Base-Base interactions energy: -458.130 where: short stacking energy: -205.821 Base-Backbone interact. energy: -0.468 local terms energy: -220.053824 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -61.787 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -601.116456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116456 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.798 local terms energy: -183.927056 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -493.608704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.608704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608704 (E_RNA) where: Base-Base interactions energy: -324.503 where: short stacking energy: -145.638 Base-Backbone interact. energy: -1.709 local terms energy: -167.396668 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -34.284 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -400.097287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097287 (E_RNA) where: Base-Base interactions energy: -262.041 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.928 local terms energy: -137.128188 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -16.208 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -377.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014809 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -100.015 Base-Backbone interact. energy: -1.081 local terms energy: -162.432930 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -26.997 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -432.706916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.706916 (E_RNA) where: Base-Base interactions energy: -280.160 where: short stacking energy: -112.311 Base-Backbone interact. energy: -1.560 local terms energy: -150.986412 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.671 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: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -744.235352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.235352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.235352 (E_RNA) where: Base-Base interactions energy: -524.669 where: short stacking energy: -223.504 Base-Backbone interact. energy: -0.974 local terms energy: -218.592395 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -724.033457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.033457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.033457 (E_RNA) where: Base-Base interactions energy: -504.640 where: short stacking energy: -213.441 Base-Backbone interact. energy: -1.969 local terms energy: -217.424747 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -63.693 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -688.134983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.134983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.134983 (E_RNA) where: Base-Base interactions energy: -460.354 where: short stacking energy: -205.123 Base-Backbone interact. energy: -0.705 local terms energy: -227.075838 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -56.906 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -696.515592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.515592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.515592 (E_RNA) where: Base-Base interactions energy: -469.250 where: short stacking energy: -206.431 Base-Backbone interact. energy: -0.477 local terms energy: -226.788903 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -672.776706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.776706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.776706 (E_RNA) where: Base-Base interactions energy: -461.731 where: short stacking energy: -188.494 Base-Backbone interact. energy: 0.152 local terms energy: -211.197969 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -57.801 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -609.553311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553311 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.702 local terms energy: -177.198564 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -501.057422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057422 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -156.210 Base-Backbone interact. energy: 0.079 local terms energy: -181.099469 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -32.912 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -423.540684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.540684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.540684 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -115.650 Base-Backbone interact. energy: 0.669 local terms energy: -163.647545 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -508.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.806543 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -157.986 Base-Backbone interact. energy: 2.774 local terms energy: -164.475159 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -339.150216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.150216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150216 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -102.744 Base-Backbone interact. energy: 1.472 local terms energy: -140.753679 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -21.263 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -744.466373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.466373 (E_RNA) where: Base-Base interactions energy: -515.307 where: short stacking energy: -209.569 Base-Backbone interact. energy: -1.068 local terms energy: -228.090672 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -701.207635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.207635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.207635 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -200.747 Base-Backbone interact. energy: 0.320 local terms energy: -224.513452 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -709.877887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.877887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.877887 (E_RNA) where: Base-Base interactions energy: -475.766 where: short stacking energy: -219.158 Base-Backbone interact. energy: -1.858 local terms energy: -232.254173 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -678.665073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.665073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.665073 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -198.409 Base-Backbone interact. energy: 0.282 local terms energy: -205.063799 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -661.873521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.873521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.873521 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -196.109 Base-Backbone interact. energy: -0.246 local terms energy: -205.546241 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -57.912 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -624.834696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.834696 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -180.022 Base-Backbone interact. energy: 0.131 local terms energy: -189.880263 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -491.463763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463763 (E_RNA) where: Base-Base interactions energy: -310.471 where: short stacking energy: -147.091 Base-Backbone interact. energy: -1.108 local terms energy: -179.884726 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -524.728276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.728276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728276 (E_RNA) where: Base-Base interactions energy: -342.566 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.435 local terms energy: -181.726867 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.546 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -383.699481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699481 (E_RNA) where: Base-Base interactions energy: -233.712 where: short stacking energy: -110.061 Base-Backbone interact. energy: 0.273 local terms energy: -150.261013 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.787 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -292.317712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.317712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.317712 (E_RNA) where: Base-Base interactions energy: -178.351 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.202 local terms energy: -113.764722 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -10.719 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -738.669218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.669218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.669218 (E_RNA) where: Base-Base interactions energy: -507.656 where: short stacking energy: -213.549 Base-Backbone interact. energy: -1.358 local terms energy: -229.655136 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -681.601379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.601379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.601379 (E_RNA) where: Base-Base interactions energy: -462.476 where: short stacking energy: -200.210 Base-Backbone interact. energy: -0.508 local terms energy: -218.617725 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -58.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -709.343048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.343048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.343048 (E_RNA) where: Base-Base interactions energy: -490.452 where: short stacking energy: -212.090 Base-Backbone interact. energy: -0.153 local terms energy: -218.737746 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -63.357 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -684.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.764796 (E_RNA) where: Base-Base interactions energy: -459.042 where: short stacking energy: -211.751 Base-Backbone interact. energy: -0.340 local terms energy: -225.382918 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -61.414 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -659.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.209334 (E_RNA) where: Base-Base interactions energy: -459.582 where: short stacking energy: -195.676 Base-Backbone interact. energy: -0.241 local terms energy: -199.386957 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -619.328305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.328305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.328305 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.465 local terms energy: -210.809384 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -50.102 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: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -517.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543403 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.580 local terms energy: -182.926684 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -469.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.593925 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -143.885 Base-Backbone interact. energy: -1.038 local terms energy: -167.170147 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -378.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.698282 (E_RNA) where: Base-Base interactions energy: -232.022 where: short stacking energy: -104.174 Base-Backbone interact. energy: -0.315 local terms energy: -146.361452 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -17.529 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -268.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914022 (E_RNA) where: Base-Base interactions energy: -139.210 where: short stacking energy: -74.282 Base-Backbone interact. energy: 0.951 local terms energy: -130.654601 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -734.041747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.041747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.041747 (E_RNA) where: Base-Base interactions energy: -497.331 where: short stacking energy: -223.178 Base-Backbone interact. energy: -0.933 local terms energy: -235.777567 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -716.313677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.313677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.313677 (E_RNA) where: Base-Base interactions energy: -504.497 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.054 local terms energy: -210.762834 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -669.351769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.351769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.351769 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -210.936 Base-Backbone interact. energy: -0.348 local terms energy: -232.514197 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -60.221 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -686.307452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.307452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.307452 (E_RNA) where: Base-Base interactions energy: -473.873 where: short stacking energy: -206.832 Base-Backbone interact. energy: -0.108 local terms energy: -212.326653 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -54.552 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -660.002617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.002617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.002617 (E_RNA) where: Base-Base interactions energy: -451.548 where: short stacking energy: -197.074 Base-Backbone interact. energy: 1.383 local terms energy: -209.837931 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -618.390284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.390284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.390284 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.072 local terms energy: -182.253830 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -519.826210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.826210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826210 (E_RNA) where: Base-Base interactions energy: -340.954 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.303 local terms energy: -178.568752 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -449.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.755922 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -128.570 Base-Backbone interact. energy: 1.853 local terms energy: -167.604104 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.433 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: 297 Temperature: 1.300000 Total energy: -392.296768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.296768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296768 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -109.354 Base-Backbone interact. energy: 0.003 local terms energy: -162.679536 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -313.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.106839 (E_RNA) where: Base-Base interactions energy: -180.999 where: short stacking energy: -103.748 Base-Backbone interact. energy: 0.348 local terms energy: -132.455725 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -9.808 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -744.976325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.976325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.976325 (E_RNA) where: Base-Base interactions energy: -518.662 where: short stacking energy: -211.781 Base-Backbone interact. energy: -0.493 local terms energy: -225.821729 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -61.192 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -738.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.764828 (E_RNA) where: Base-Base interactions energy: -524.242 where: short stacking energy: -217.253 Base-Backbone interact. energy: -2.062 local terms energy: -212.461230 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -63.236 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -698.945495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.945495 (E_RNA) where: Base-Base interactions energy: -477.654 where: short stacking energy: -212.620 Base-Backbone interact. energy: 2.645 local terms energy: -223.936108 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -62.640 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -645.171628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.171628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.171628 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -198.577 Base-Backbone interact. energy: 0.282 local terms energy: -201.821059 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -633.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.332708 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -178.390 Base-Backbone interact. energy: -1.265 local terms energy: -193.128674 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.468 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -638.756037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.756037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.756037 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -198.235 Base-Backbone interact. energy: -0.610 local terms energy: -193.102021 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -566.420931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420931 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.730 local terms energy: -195.001810 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.895 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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -500.782629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782629 (E_RNA) where: Base-Base interactions energy: -318.977 where: short stacking energy: -141.609 Base-Backbone interact. energy: -1.689 local terms energy: -180.116813 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -412.972271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.972271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.972271 (E_RNA) where: Base-Base interactions energy: -244.716 where: short stacking energy: -121.227 Base-Backbone interact. energy: -2.588 local terms energy: -165.668446 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -299.248708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.248708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.248708 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.781 local terms energy: -136.067179 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -15.596 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -740.862279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.862279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.862279 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.783 local terms energy: -232.768583 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -719.463796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.463796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.463796 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -215.570 Base-Backbone interact. energy: -0.323 local terms energy: -227.306730 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -704.927351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.927351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.927351 (E_RNA) where: Base-Base interactions energy: -488.746 where: short stacking energy: -202.191 Base-Backbone interact. energy: -0.992 local terms energy: -215.188970 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -60.199 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -654.149471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.149471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.149471 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -189.109 Base-Backbone interact. energy: -2.320 local terms energy: -206.360305 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -638.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.549682 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -191.569 Base-Backbone interact. energy: 1.626 local terms energy: -202.370691 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -627.939423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.939423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939423 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.600 local terms energy: -199.937586 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.144 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -527.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.179604 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -128.815 Base-Backbone interact. energy: -1.093 local terms energy: -185.723317 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -534.451395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451395 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.736 local terms energy: -169.150068 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -396.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.092930 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.566 local terms energy: -146.627102 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -292.294732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.294732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.294732 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.998 local terms energy: -134.664579 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -724.930669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.930669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.930669 (E_RNA) where: Base-Base interactions energy: -490.024 where: short stacking energy: -211.823 Base-Backbone interact. energy: -0.785 local terms energy: -234.121477 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -694.526874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.526874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.526874 (E_RNA) where: Base-Base interactions energy: -478.202 where: short stacking energy: -199.871 Base-Backbone interact. energy: 0.234 local terms energy: -216.559140 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -58.479 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -666.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.619281 (E_RNA) where: Base-Base interactions energy: -458.310 where: short stacking energy: -189.988 Base-Backbone interact. energy: -1.081 local terms energy: -207.228864 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -56.305 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -698.514139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.514139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.514139 (E_RNA) where: Base-Base interactions energy: -474.745 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.276 local terms energy: -223.493431 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -641.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.344104 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.972 local terms energy: -202.790382 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -587.111735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111735 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.317 local terms energy: -185.712830 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -45.493 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: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -514.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953825 (E_RNA) where: Base-Base interactions energy: -326.445 where: short stacking energy: -148.194 Base-Backbone interact. energy: 0.655 local terms energy: -189.163684 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -48.234 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -461.730702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.730702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.730702 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.634 local terms energy: -169.220811 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -395.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192694 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -95.212 Base-Backbone interact. energy: -1.179 local terms energy: -146.176758 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.835 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -306.566248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.566248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.566248 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -89.797 Base-Backbone interact. energy: -1.798 local terms energy: -128.641233 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -727.814418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.814418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814418 (E_RNA) where: Base-Base interactions energy: -491.167 where: short stacking energy: -214.915 Base-Backbone interact. energy: 1.137 local terms energy: -237.784929 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -730.000764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.000764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.000764 (E_RNA) where: Base-Base interactions energy: -504.796 where: short stacking energy: -223.100 Base-Backbone interact. energy: -0.671 local terms energy: -224.533084 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -686.803736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.803736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.803736 (E_RNA) where: Base-Base interactions energy: -467.445 where: short stacking energy: -194.828 Base-Backbone interact. energy: -0.476 local terms energy: -218.882530 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -59.348 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -692.014351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.014351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.014351 (E_RNA) where: Base-Base interactions energy: -473.589 where: short stacking energy: -193.838 Base-Backbone interact. energy: -0.279 local terms energy: -218.145776 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -56.433 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -638.349717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.349717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.349717 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -190.117 Base-Backbone interact. energy: -1.639 local terms energy: -197.722792 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -609.431722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431722 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.764 local terms energy: -187.601814 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -496.328568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328568 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -141.849 Base-Backbone interact. energy: 0.563 local terms energy: -173.556239 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -472.898085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898085 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.238 local terms energy: -176.111212 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -377.447370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447370 (E_RNA) where: Base-Base interactions energy: -237.582 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.866 local terms energy: -138.999196 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -10.135 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -307.834481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.834481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.834481 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.376 local terms energy: -117.953321 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -737.249928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.249928 (E_RNA) where: Base-Base interactions energy: -500.657 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.499 local terms energy: -236.094563 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -723.645490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.645490 (E_RNA) where: Base-Base interactions energy: -483.613 where: short stacking energy: -208.918 Base-Backbone interact. energy: -0.552 local terms energy: -239.480382 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -66.497 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: 302 Temperature: 1.000000 Total energy: -737.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.301476 (E_RNA) where: Base-Base interactions energy: -505.921 where: short stacking energy: -213.053 Base-Backbone interact. energy: -1.109 local terms energy: -230.271204 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -63.554 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -669.914359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.914359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.914359 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -186.632 Base-Backbone interact. energy: -0.188 local terms energy: -215.735823 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -602.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644351 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.448 local terms energy: -178.411761 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -625.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.466907 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -175.916 Base-Backbone interact. energy: -0.621 local terms energy: -205.518057 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -516.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499065 (E_RNA) where: Base-Base interactions energy: -347.895 where: short stacking energy: -169.058 Base-Backbone interact. energy: -1.289 local terms energy: -167.314874 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -465.932049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.932049 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.624 local terms energy: -147.900816 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -24.365 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -352.828960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.828960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.828960 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.976 local terms energy: -132.092680 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -290.894691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.894691 (E_RNA) where: Base-Base interactions energy: -174.353 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.103 local terms energy: -116.438378 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -6.974 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -730.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.719783 (E_RNA) where: Base-Base interactions energy: -505.991 where: short stacking energy: -228.059 Base-Backbone interact. energy: -0.374 local terms energy: -224.354774 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -722.254641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.254641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.254641 (E_RNA) where: Base-Base interactions energy: -505.131 where: short stacking energy: -221.260 Base-Backbone interact. energy: 2.128 local terms energy: -219.252112 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -689.531141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.531141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.531141 (E_RNA) where: Base-Base interactions energy: -483.641 where: short stacking energy: -209.448 Base-Backbone interact. energy: -1.229 local terms energy: -204.661099 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -673.773400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.773400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773400 (E_RNA) where: Base-Base interactions energy: -463.415 where: short stacking energy: -193.816 Base-Backbone interact. energy: -0.029 local terms energy: -210.329265 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -57.222 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -625.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.082088 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.356 local terms energy: -196.060513 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -617.018622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.018622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.018622 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.683 local terms energy: -187.205244 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -522.748429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748429 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.451 local terms energy: -169.451078 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -379.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241572 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -103.514 Base-Backbone interact. energy: 3.210 local terms energy: -152.915431 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -20.458 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -429.515744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.515744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.515744 (E_RNA) where: Base-Base interactions energy: -280.900 where: short stacking energy: -118.700 Base-Backbone interact. energy: -1.579 local terms energy: -147.036673 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -284.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464666 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -90.673 Base-Backbone interact. energy: 1.193 local terms energy: -130.685727 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -12.734 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -727.452178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.452178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.452178 (E_RNA) where: Base-Base interactions energy: -491.075 where: short stacking energy: -216.236 Base-Backbone interact. energy: -1.170 local terms energy: -235.207006 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -63.367 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -724.032083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.032083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.032083 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -220.816 Base-Backbone interact. energy: -1.733 local terms energy: -209.102131 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -64.200 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -696.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.162255 (E_RNA) where: Base-Base interactions energy: -472.916 where: short stacking energy: -205.374 Base-Backbone interact. energy: -0.813 local terms energy: -222.433787 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -689.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.526036 (E_RNA) where: Base-Base interactions energy: -458.687 where: short stacking energy: -208.729 Base-Backbone interact. energy: -0.793 local terms energy: -230.045586 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -636.313606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.313606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.313606 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -182.538 Base-Backbone interact. energy: -0.935 local terms energy: -196.172064 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -592.875455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875455 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.991 local terms energy: -202.124978 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -42.453 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -512.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519592 (E_RNA) where: Base-Base interactions energy: -326.337 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.575 local terms energy: -185.607278 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -385.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.597056 (E_RNA) where: Base-Base interactions energy: -227.997 where: short stacking energy: -93.914 Base-Backbone interact. energy: 1.002 local terms energy: -158.601880 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -412.416633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.416633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.416633 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -122.385 Base-Backbone interact. energy: -1.232 local terms energy: -142.154784 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -296.369171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.369171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.369171 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.759 local terms energy: -144.415474 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -11.699 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -746.789074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.789074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.789074 (E_RNA) where: Base-Base interactions energy: -523.854 where: short stacking energy: -205.420 Base-Backbone interact. energy: -2.187 local terms energy: -220.747807 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -737.213120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.213120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.213120 (E_RNA) where: Base-Base interactions energy: -503.247 where: short stacking energy: -215.254 Base-Backbone interact. energy: -1.908 local terms energy: -232.058600 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -708.402719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.402719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.402719 (E_RNA) where: Base-Base interactions energy: -487.841 where: short stacking energy: -214.948 Base-Backbone interact. energy: -0.102 local terms energy: -220.459311 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -69.727 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -716.541750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.541750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.541750 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -194.323 Base-Backbone interact. energy: -1.061 local terms energy: -224.102796 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -645.313526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.313526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.313526 (E_RNA) where: Base-Base interactions energy: -450.613 where: short stacking energy: -184.643 Base-Backbone interact. energy: 1.181 local terms energy: -195.880936 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.694 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -602.700780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700780 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -152.422 Base-Backbone interact. energy: 2.402 local terms energy: -188.422112 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -38.810 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -506.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195008 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.578 local terms energy: -173.072618 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.134 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -411.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.025541 (E_RNA) where: Base-Base interactions energy: -272.094 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.372 local terms energy: -138.559775 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -387.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.956864 (E_RNA) where: Base-Base interactions energy: -243.589 where: short stacking energy: -108.866 Base-Backbone interact. energy: -1.173 local terms energy: -143.195449 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -298.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.576148 (E_RNA) where: Base-Base interactions energy: -161.095 where: short stacking energy: -85.241 Base-Backbone interact. energy: 0.190 local terms energy: -137.670745 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -754.505374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.505374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.505374 (E_RNA) where: Base-Base interactions energy: -519.201 where: short stacking energy: -212.411 Base-Backbone interact. energy: -1.613 local terms energy: -233.691968 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -63.174 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -716.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.929630 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -196.056 Base-Backbone interact. energy: -0.233 local terms energy: -226.535621 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -61.936 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -700.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.869688 (E_RNA) where: Base-Base interactions energy: -486.374 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.607 local terms energy: -213.887906 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -65.152 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -690.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.393707 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -206.741 Base-Backbone interact. energy: -0.812 local terms energy: -197.391054 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -627.885285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.885285 (E_RNA) where: Base-Base interactions energy: -427.543 where: short stacking energy: -174.391 Base-Backbone interact. energy: -1.706 local terms energy: -198.636689 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -623.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.752495 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -177.701 Base-Backbone interact. energy: -1.549 local terms energy: -193.273056 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -422.947719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.947719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.947719 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.218 local terms energy: -160.773627 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -472.973391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973391 (E_RNA) where: Base-Base interactions energy: -300.922 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.285 local terms energy: -171.765877 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -40.034 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -386.268041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.268041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268041 (E_RNA) where: Base-Base interactions energy: -248.911 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.652 local terms energy: -136.704602 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -304.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.185516 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -94.637 Base-Backbone interact. energy: 1.588 local terms energy: -126.982101 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.488 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -749.254890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.254890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.254890 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.746 local terms energy: -228.823735 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -729.692829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.692829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.692829 (E_RNA) where: Base-Base interactions energy: -506.005 where: short stacking energy: -214.600 Base-Backbone interact. energy: -0.396 local terms energy: -223.292253 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -704.784948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.784948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.784948 (E_RNA) where: Base-Base interactions energy: -494.326 where: short stacking energy: -203.447 Base-Backbone interact. energy: -1.685 local terms energy: -208.774469 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -683.475000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.475000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.475000 (E_RNA) where: Base-Base interactions energy: -465.658 where: short stacking energy: -196.330 Base-Backbone interact. energy: -0.151 local terms energy: -217.666543 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -60.486 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -664.338022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338022 (E_RNA) where: Base-Base interactions energy: -464.739 where: short stacking energy: -199.574 Base-Backbone interact. energy: -0.084 local terms energy: -199.515388 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -619.677905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.677905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.677905 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -186.160 Base-Backbone interact. energy: -1.028 local terms energy: -189.666593 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -425.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.270714 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.643 local terms energy: -177.266149 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -29.771 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: 307 Temperature: 1.250000 Total energy: -451.252817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.252817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252817 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.358 local terms energy: -166.639608 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -373.431463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.431463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.431463 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -103.266 Base-Backbone interact. energy: 1.646 local terms energy: -157.778218 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -279.776414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.776414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.776414 (E_RNA) where: Base-Base interactions energy: -152.961 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.513 local terms energy: -126.302129 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -18.585 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -730.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.929315 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -213.733 Base-Backbone interact. energy: -2.255 local terms energy: -216.453584 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -717.743124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.743124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.743124 (E_RNA) where: Base-Base interactions energy: -503.385 where: short stacking energy: -217.683 Base-Backbone interact. energy: -0.663 local terms energy: -213.694953 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -722.638633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.638633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.638633 (E_RNA) where: Base-Base interactions energy: -509.282 where: short stacking energy: -215.076 Base-Backbone interact. energy: 0.116 local terms energy: -213.473206 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -692.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.946506 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -196.629 Base-Backbone interact. energy: -1.411 local terms energy: -213.651652 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -634.666018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.666018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.666018 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -198.201 Base-Backbone interact. energy: -0.802 local terms energy: -187.590860 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -630.615454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.615454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.615454 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -186.063 Base-Backbone interact. energy: -0.099 local terms energy: -188.680689 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -463.814056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814056 (E_RNA) where: Base-Base interactions energy: -286.675 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.298 local terms energy: -176.840638 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -394.267460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267460 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -123.026 Base-Backbone interact. energy: 0.093 local terms energy: -144.718809 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -285.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.568074 (E_RNA) where: Base-Base interactions energy: -149.701 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.708 local terms energy: -135.158728 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -341.057361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.057361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.057361 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.341 local terms energy: -131.222120 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -11.773 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -745.670626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.670626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.670626 (E_RNA) where: Base-Base interactions energy: -507.686 where: short stacking energy: -219.871 Base-Backbone interact. energy: -0.409 local terms energy: -237.575392 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -64.120 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -720.691768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.691768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.691768 (E_RNA) where: Base-Base interactions energy: -490.900 where: short stacking energy: -220.049 Base-Backbone interact. energy: -0.800 local terms energy: -228.991345 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -701.542453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.542453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.542453 (E_RNA) where: Base-Base interactions energy: -485.409 where: short stacking energy: -207.061 Base-Backbone interact. energy: -0.461 local terms energy: -215.672583 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -56.448 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -694.073957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.073957 (E_RNA) where: Base-Base interactions energy: -490.993 where: short stacking energy: -206.251 Base-Backbone interact. energy: 0.769 local terms energy: -203.849817 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -616.799226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.799226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799226 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -175.695 Base-Backbone interact. energy: -1.403 local terms energy: -188.066235 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -49.289 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -616.021375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.021375 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -180.059 Base-Backbone interact. energy: -1.403 local terms energy: -186.211124 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -466.569172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.569172 (E_RNA) where: Base-Base interactions energy: -292.269 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.803 local terms energy: -173.497644 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -408.736037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.736037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.736037 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -117.814 Base-Backbone interact. energy: 5.441 local terms energy: -150.087031 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -305.197942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.197942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.197942 (E_RNA) where: Base-Base interactions energy: -167.990 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.884 local terms energy: -136.324454 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -338.522983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522983 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -81.355 Base-Backbone interact. energy: 1.354 local terms energy: -134.742572 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -748.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.226507 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -224.225 Base-Backbone interact. energy: 0.142 local terms energy: -224.682759 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -726.350581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.350581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.350581 (E_RNA) where: Base-Base interactions energy: -489.492 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.443 local terms energy: -236.415332 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -63.618 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -686.142274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.142274 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -189.992 Base-Backbone interact. energy: -1.298 local terms energy: -218.307628 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -687.063144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.063144 (E_RNA) where: Base-Base interactions energy: -480.304 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.145 local terms energy: -206.614138 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -59.959 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: 310 Temperature: 1.100000 Total energy: -635.481263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.481263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.481263 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -193.097 Base-Backbone interact. energy: -0.641 local terms energy: -186.335337 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -612.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753050 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.633 local terms energy: -198.001483 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -477.711744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711744 (E_RNA) where: Base-Base interactions energy: -291.461 where: short stacking energy: -140.972 Base-Backbone interact. energy: -1.014 local terms energy: -185.236909 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -43.736 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -416.384391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.384391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.384391 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -112.014 Base-Backbone interact. energy: 1.836 local terms energy: -153.577845 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -326.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563863 (E_RNA) where: Base-Base interactions energy: -191.491 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.473 local terms energy: -134.599532 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -281.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777704 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.316 local terms energy: -120.927609 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -14.905 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -735.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103345 (E_RNA) where: Base-Base interactions energy: -514.910 where: short stacking energy: -206.212 Base-Backbone interact. energy: -1.866 local terms energy: -218.328066 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -56.642 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -722.635162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.635162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.635162 (E_RNA) where: Base-Base interactions energy: -502.964 where: short stacking energy: -223.061 Base-Backbone interact. energy: -0.079 local terms energy: -219.592072 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -704.822079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.822079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.822079 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -211.593 Base-Backbone interact. energy: -0.726 local terms energy: -228.885433 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -66.406 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -692.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.546899 (E_RNA) where: Base-Base interactions energy: -473.728 where: short stacking energy: -202.949 Base-Backbone interact. energy: -0.418 local terms energy: -218.400938 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -63.799 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -614.744925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.744925 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.463 local terms energy: -192.200572 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -622.655810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.655810 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.693 local terms energy: -201.197597 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -52.501 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -482.608356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608356 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.865 local terms energy: -157.113141 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -408.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.256685 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -106.960 Base-Backbone interact. energy: -1.013 local terms energy: -162.596644 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -347.723797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.723797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.723797 (E_RNA) where: Base-Base interactions energy: -206.513 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.410 local terms energy: -140.800481 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -19.135 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -308.256640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.256640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.256640 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -94.893 Base-Backbone interact. energy: 0.021 local terms energy: -131.464803 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -721.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.523179 (E_RNA) where: Base-Base interactions energy: -509.392 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.929 local terms energy: -211.202685 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -63.856 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -732.851906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.851906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.851906 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -216.803 Base-Backbone interact. energy: -0.493 local terms energy: -224.438796 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -691.933890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.933890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.933890 (E_RNA) where: Base-Base interactions energy: -473.718 where: short stacking energy: -203.522 Base-Backbone interact. energy: 0.290 local terms energy: -218.505967 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -697.992183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.992183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.992183 (E_RNA) where: Base-Base interactions energy: -484.166 where: short stacking energy: -206.012 Base-Backbone interact. energy: 0.006 local terms energy: -213.831512 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -633.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.770801 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -184.373 Base-Backbone interact. energy: -0.323 local terms energy: -213.795575 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -603.161844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.161844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161844 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.887 local terms energy: -195.475007 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.537 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -457.270343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.270343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.270343 (E_RNA) where: Base-Base interactions energy: -286.639 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.515 local terms energy: -170.115814 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -425.709694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.709694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.709694 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -125.659 Base-Backbone interact. energy: 1.387 local terms energy: -156.824434 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -377.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.739388 (E_RNA) where: Base-Base interactions energy: -233.685 where: short stacking energy: -105.911 Base-Backbone interact. energy: 1.895 local terms energy: -145.949733 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -15.811 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -287.212265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.212265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212265 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -87.028 Base-Backbone interact. energy: 0.912 local terms energy: -130.300804 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -731.964858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.964858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.964858 (E_RNA) where: Base-Base interactions energy: -506.176 where: short stacking energy: -201.638 Base-Backbone interact. energy: 0.339 local terms energy: -226.128266 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -723.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.275955 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -208.176 Base-Backbone interact. energy: -0.434 local terms energy: -223.473204 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -709.063306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.063306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063306 (E_RNA) where: Base-Base interactions energy: -487.033 where: short stacking energy: -213.229 Base-Backbone interact. energy: -0.275 local terms energy: -221.755424 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -695.309240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.309240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.309240 (E_RNA) where: Base-Base interactions energy: -474.993 where: short stacking energy: -196.466 Base-Backbone interact. energy: -1.119 local terms energy: -219.196934 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -623.258389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.258389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.258389 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -181.378 Base-Backbone interact. energy: -1.468 local terms energy: -197.388809 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -595.340282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340282 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.670 local terms energy: -196.571784 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -46.221 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: 313 Temperature: 1.200000 Total energy: -464.570535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.570535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.570535 (E_RNA) where: Base-Base interactions energy: -286.733 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.944 local terms energy: -176.893657 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -447.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.741180 (E_RNA) where: Base-Base interactions energy: -285.081 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.022 local terms energy: -161.638147 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -27.392 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -368.708067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.708067 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -110.022 Base-Backbone interact. energy: 1.602 local terms energy: -133.164188 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -292.951232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.951232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.951232 (E_RNA) where: Base-Base interactions energy: -164.911 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.980 local terms energy: -127.060942 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -15.302 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -734.016753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016753 (E_RNA) where: Base-Base interactions energy: -506.060 where: short stacking energy: -208.587 Base-Backbone interact. energy: 0.183 local terms energy: -228.139650 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -59.392 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -720.146912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.146912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.146912 (E_RNA) where: Base-Base interactions energy: -486.556 where: short stacking energy: -198.485 Base-Backbone interact. energy: -2.633 local terms energy: -230.957966 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -61.053 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -719.015849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.015849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.015849 (E_RNA) where: Base-Base interactions energy: -509.024 where: short stacking energy: -210.803 Base-Backbone interact. energy: -0.820 local terms energy: -209.171666 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -55.337 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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -679.381178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.381178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.381178 (E_RNA) where: Base-Base interactions energy: -473.371 where: short stacking energy: -195.043 Base-Backbone interact. energy: -0.775 local terms energy: -205.235214 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -627.154806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.154806 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -176.407 Base-Backbone interact. energy: -1.278 local terms energy: -192.772013 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.440168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.440168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440168 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -156.749 Base-Backbone interact. energy: 0.222 local terms energy: -192.722081 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -41.251 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -498.627381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.627381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627381 (E_RNA) where: Base-Base interactions energy: -319.661 where: short stacking energy: -139.796 Base-Backbone interact. energy: -2.270 local terms energy: -176.695984 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -37.233 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -417.166698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.166698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.166698 (E_RNA) where: Base-Base interactions energy: -255.852 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.818 local terms energy: -160.497493 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -373.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.661192 (E_RNA) where: Base-Base interactions energy: -231.183 where: short stacking energy: -98.778 Base-Backbone interact. energy: 0.883 local terms energy: -143.360942 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -266.806450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.806450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.806450 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -73.731 Base-Backbone interact. energy: 1.418 local terms energy: -132.921276 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -763.355183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.355183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.355183 (E_RNA) where: Base-Base interactions energy: -516.564 where: short stacking energy: -221.989 Base-Backbone interact. energy: -0.514 local terms energy: -246.277513 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -68.056 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -716.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.434640 (E_RNA) where: Base-Base interactions energy: -494.012 where: short stacking energy: -205.325 Base-Backbone interact. energy: 0.288 local terms energy: -222.710422 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -715.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.175263 (E_RNA) where: Base-Base interactions energy: -492.105 where: short stacking energy: -217.717 Base-Backbone interact. energy: -1.030 local terms energy: -222.039897 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -66.212 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: 315 Temperature: 1.050000 Total energy: -676.946748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.946748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.946748 (E_RNA) where: Base-Base interactions energy: -466.614 where: short stacking energy: -188.755 Base-Backbone interact. energy: 1.761 local terms energy: -212.092968 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -59.253 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -629.368336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.368336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.368336 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.843 local terms energy: -196.949383 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -592.572556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572556 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -185.468 Base-Backbone interact. energy: 1.225 local terms energy: -189.145638 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -502.557462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.557462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.557462 (E_RNA) where: Base-Base interactions energy: -339.959 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.683 local terms energy: -161.915673 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -29.672 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -395.787571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.787571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.787571 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.428 local terms energy: -148.310802 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -17.775 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -391.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.639927 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -105.275 Base-Backbone interact. energy: -2.318 local terms energy: -151.364654 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -15.743 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -264.020484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.020484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.020484 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -73.723 Base-Backbone interact. energy: -1.474 local terms energy: -121.146707 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -743.991456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.991456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.991456 (E_RNA) where: Base-Base interactions energy: -519.419 where: short stacking energy: -229.728 Base-Backbone interact. energy: -0.353 local terms energy: -224.219422 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -726.057254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.057254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.057254 (E_RNA) where: Base-Base interactions energy: -491.718 where: short stacking energy: -208.557 Base-Backbone interact. energy: -0.227 local terms energy: -234.112184 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -697.200423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.200423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.200423 (E_RNA) where: Base-Base interactions energy: -475.976 where: short stacking energy: -214.105 Base-Backbone interact. energy: -0.133 local terms energy: -221.091302 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -686.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.315754 (E_RNA) where: Base-Base interactions energy: -472.694 where: short stacking energy: -207.747 Base-Backbone interact. energy: 0.007 local terms energy: -213.628727 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -604.322949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.322949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322949 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -170.427 Base-Backbone interact. energy: 0.054 local terms energy: -194.317082 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -46.614 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: 316 Temperature: 1.150000 Total energy: -617.588981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.588981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.588981 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -161.092 Base-Backbone interact. energy: -1.816 local terms energy: -197.467226 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -525.679492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679492 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.461 local terms energy: -186.080889 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -39.725 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -414.400729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.400729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.400729 (E_RNA) where: Base-Base interactions energy: -269.050 where: short stacking energy: -133.090 Base-Backbone interact. energy: 1.740 local terms energy: -147.090697 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -23.400 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -388.465273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.465273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.465273 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.542 local terms energy: -151.942313 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.141 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -243.585585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.585585 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.247 local terms energy: -135.847861 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -24.947 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -761.268632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.268632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.268632 (E_RNA) where: Base-Base interactions energy: -545.172 where: short stacking energy: -225.971 Base-Backbone interact. energy: -0.876 local terms energy: -215.220734 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -730.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.772122 (E_RNA) where: Base-Base interactions energy: -512.910 where: short stacking energy: -212.352 Base-Backbone interact. energy: -0.828 local terms energy: -217.033891 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -63.555 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -696.701016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.701016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.701016 (E_RNA) where: Base-Base interactions energy: -476.393 where: short stacking energy: -206.586 Base-Backbone interact. energy: -0.655 local terms energy: -219.653197 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -698.467412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.467412 (E_RNA) where: Base-Base interactions energy: -478.540 where: short stacking energy: -198.633 Base-Backbone interact. energy: -1.039 local terms energy: -218.888673 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -59.486 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -599.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.478515 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -151.898 Base-Backbone interact. energy: -1.520 local terms energy: -183.740361 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -606.104899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104899 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.391 local terms energy: -173.866186 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -541.495207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.495207 (E_RNA) where: Base-Base interactions energy: -376.266 where: short stacking energy: -148.819 Base-Backbone interact. energy: 0.979 local terms energy: -166.208174 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -416.315849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.315849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315849 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -122.551 Base-Backbone interact. energy: 0.806 local terms energy: -144.321530 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.890 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -407.850202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.850202 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.434 local terms energy: -152.360868 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -20.120 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -274.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940930 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.331 local terms energy: -139.160781 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -738.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.131441 (E_RNA) where: Base-Base interactions energy: -506.596 where: short stacking energy: -210.847 Base-Backbone interact. energy: -1.017 local terms energy: -230.518185 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -67.610 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -738.585246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.585246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.585246 (E_RNA) where: Base-Base interactions energy: -510.550 where: short stacking energy: -225.415 Base-Backbone interact. energy: -0.075 local terms energy: -227.960189 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -65.106 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -702.343716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.343716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.343716 (E_RNA) where: Base-Base interactions energy: -470.709 where: short stacking energy: -209.143 Base-Backbone interact. energy: -0.154 local terms energy: -231.480531 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -65.854 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -674.891760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.891760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.891760 (E_RNA) where: Base-Base interactions energy: -464.256 where: short stacking energy: -218.601 Base-Backbone interact. energy: -0.484 local terms energy: -210.151456 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -615.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.217491 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.872 local terms energy: -194.572907 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -604.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597039 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.782 local terms energy: -186.430444 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -41.047 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -509.644464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644464 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.548 local terms energy: -176.348300 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -430.526787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.526787 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.276 local terms energy: -165.690922 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -403.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.870087 (E_RNA) where: Base-Base interactions energy: -238.777 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.501 local terms energy: -164.591442 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -302.469559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469559 (E_RNA) where: Base-Base interactions energy: -171.065 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.816 local terms energy: -130.589082 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -756.999997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.999997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.999997 (E_RNA) where: Base-Base interactions energy: -523.698 where: short stacking energy: -233.678 Base-Backbone interact. energy: -0.174 local terms energy: -233.128265 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -734.556248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.556248 (E_RNA) where: Base-Base interactions energy: -513.948 where: short stacking energy: -212.996 Base-Backbone interact. energy: -0.131 local terms energy: -220.477346 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -706.204140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.204140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.204140 (E_RNA) where: Base-Base interactions energy: -481.620 where: short stacking energy: -197.038 Base-Backbone interact. energy: -0.710 local terms energy: -223.874144 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -692.565272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.565272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.565272 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -195.504 Base-Backbone interact. energy: -0.310 local terms energy: -216.292609 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -655.686255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.686255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.686255 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -174.572 Base-Backbone interact. energy: -1.944 local terms energy: -202.835582 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -612.206915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.206915 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.544 local terms energy: -185.201678 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -527.044937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044937 (E_RNA) where: Base-Base interactions energy: -341.355 where: short stacking energy: -134.049 Base-Backbone interact. energy: -1.064 local terms energy: -184.625291 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -424.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.153017 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -111.342 Base-Backbone interact. energy: 0.233 local terms energy: -177.379153 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -36.581 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: 319 Temperature: 1.300000 Total energy: -384.638605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.638605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.638605 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.370 local terms energy: -144.128988 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -14.918 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -296.778368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.778368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.778368 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.960 local terms energy: -130.727063 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -3.019 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -744.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.122116 (E_RNA) where: Base-Base interactions energy: -516.644 where: short stacking energy: -231.713 Base-Backbone interact. energy: -0.040 local terms energy: -227.437820 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -67.928 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: 320 Temperature: 0.950000 Total energy: -725.362460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.362460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.362460 (E_RNA) where: Base-Base interactions energy: -499.847 where: short stacking energy: -214.490 Base-Backbone interact. energy: 0.642 local terms energy: -226.157182 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -69.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -713.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.019811 (E_RNA) where: Base-Base interactions energy: -500.655 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.220 local terms energy: -212.145221 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -674.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.295389 (E_RNA) where: Base-Base interactions energy: -472.287 where: short stacking energy: -206.069 Base-Backbone interact. energy: -0.891 local terms energy: -201.117423 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -632.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.264905 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.110 local terms energy: -199.689664 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -627.313797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.313797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.313797 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.174 local terms energy: -197.650129 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -505.907869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907869 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.266 local terms energy: -168.952856 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -36.636 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -411.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.692719 (E_RNA) where: Base-Base interactions energy: -257.616 where: short stacking energy: -118.341 Base-Backbone interact. energy: -1.174 local terms energy: -152.903515 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -371.497851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497851 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -110.430 Base-Backbone interact. energy: 0.416 local terms energy: -138.662718 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -274.379765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.379765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.379765 (E_RNA) where: Base-Base interactions energy: -146.549 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.159 local terms energy: -127.672395 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -7.825 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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -751.251756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.251756 (E_RNA) where: Base-Base interactions energy: -527.069 where: short stacking energy: -214.199 Base-Backbone interact. energy: 0.776 local terms energy: -224.958784 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -64.208 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -735.654175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.654175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.654175 (E_RNA) where: Base-Base interactions energy: -519.219 where: short stacking energy: -208.932 Base-Backbone interact. energy: -0.142 local terms energy: -216.293285 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -59.448 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -704.799279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.799279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.799279 (E_RNA) where: Base-Base interactions energy: -482.870 where: short stacking energy: -218.313 Base-Backbone interact. energy: -1.071 local terms energy: -220.857941 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -690.114273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.114273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.114273 (E_RNA) where: Base-Base interactions energy: -462.764 where: short stacking energy: -207.137 Base-Backbone interact. energy: -0.710 local terms energy: -226.639756 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -648.538454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.538454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.538454 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -184.280 Base-Backbone interact. energy: 1.259 local terms energy: -201.655196 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -601.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091095 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -168.676 Base-Backbone interact. energy: 1.751 local terms energy: -176.657899 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -518.191321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191321 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -153.273 Base-Backbone interact. energy: 1.388 local terms energy: -186.197677 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -39.350 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -406.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.647842 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.126 local terms energy: -151.512506 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -383.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.162265 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -111.611 Base-Backbone interact. energy: -1.138 local terms energy: -144.236356 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.890 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -255.737721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.737721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.737721 (E_RNA) where: Base-Base interactions energy: -120.721 where: short stacking energy: -57.010 Base-Backbone interact. energy: -2.240 local terms energy: -132.776682 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -747.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.102551 (E_RNA) where: Base-Base interactions energy: -512.789 where: short stacking energy: -230.688 Base-Backbone interact. energy: -0.238 local terms energy: -234.075623 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -726.327271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.327271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.327271 (E_RNA) where: Base-Base interactions energy: -510.145 where: short stacking energy: -221.073 Base-Backbone interact. energy: -0.082 local terms energy: -216.100614 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -59.524 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: 322 Temperature: 1.000000 Total energy: -693.753037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.753037 (E_RNA) where: Base-Base interactions energy: -491.376 where: short stacking energy: -211.114 Base-Backbone interact. energy: 0.781 local terms energy: -203.157928 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -62.039 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -680.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.363696 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -210.061 Base-Backbone interact. energy: -1.494 local terms energy: -206.239747 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -61.364 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -648.445733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.445733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.445733 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -176.595 Base-Backbone interact. energy: -1.271 local terms energy: -205.354329 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.219 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -593.284291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284291 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.560 local terms energy: -201.224072 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -50.757 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -520.574593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574593 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.167 local terms energy: -173.286106 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -33.360 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -425.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.675174 (E_RNA) where: Base-Base interactions energy: -264.351 where: short stacking energy: -118.619 Base-Backbone interact. energy: 3.343 local terms energy: -164.666410 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -386.135708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.135708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.135708 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.957 local terms energy: -143.360348 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -250.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.284605 (E_RNA) where: Base-Base interactions energy: -127.299 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.711 local terms energy: -122.274507 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -18.039 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -749.304242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304242 (E_RNA) where: Base-Base interactions energy: -514.550 where: short stacking energy: -224.235 Base-Backbone interact. energy: 0.505 local terms energy: -235.258642 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -733.808811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.808811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.808811 (E_RNA) where: Base-Base interactions energy: -509.465 where: short stacking energy: -222.980 Base-Backbone interact. energy: 0.313 local terms energy: -224.657719 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -57.828 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -696.754252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.754252 (E_RNA) where: Base-Base interactions energy: -481.442 where: short stacking energy: -208.259 Base-Backbone interact. energy: -1.473 local terms energy: -213.839954 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -59.716 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -668.674144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.674144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.674144 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -203.500 Base-Backbone interact. energy: -2.072 local terms energy: -188.137978 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.999 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -655.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.166132 (E_RNA) where: Base-Base interactions energy: -466.292 where: short stacking energy: -191.742 Base-Backbone interact. energy: 0.246 local terms energy: -189.120017 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -614.843179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.843179 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.198 local terms energy: -183.322855 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -512.385272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.385272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.385272 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -150.908 Base-Backbone interact. energy: -1.688 local terms energy: -166.488413 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -391.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879360 (E_RNA) where: Base-Base interactions energy: -231.295 where: short stacking energy: -106.048 Base-Backbone interact. energy: -1.089 local terms energy: -159.495960 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -26.918 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -397.632020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.632020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632020 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -117.009 Base-Backbone interact. energy: 1.270 local terms energy: -148.427749 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -271.431779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.431779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.431779 (E_RNA) where: Base-Base interactions energy: -144.640 where: short stacking energy: -92.465 Base-Backbone interact. energy: 1.441 local terms energy: -128.232447 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: 1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -740.305026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.305026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.305026 (E_RNA) where: Base-Base interactions energy: -515.328 where: short stacking energy: -219.929 Base-Backbone interact. energy: -0.575 local terms energy: -224.401264 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -60.031 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -735.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.868164 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.008 local terms energy: -222.981898 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -66.739 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -701.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.206589 (E_RNA) where: Base-Base interactions energy: -484.064 where: short stacking energy: -193.985 Base-Backbone interact. energy: -1.187 local terms energy: -215.955870 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -660.981630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.981630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.981630 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -184.980 Base-Backbone interact. energy: -2.060 local terms energy: -216.929438 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -52.838 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -665.574735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.574735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.574735 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -200.163 Base-Backbone interact. energy: -0.514 local terms energy: -202.819858 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -628.775835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.775835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.775835 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.485 local terms energy: -179.004527 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.740 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -479.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.172672 (E_RNA) where: Base-Base interactions energy: -305.120 where: short stacking energy: -132.921 Base-Backbone interact. energy: 0.982 local terms energy: -175.034199 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -31.807 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: 324 Temperature: 1.250000 Total energy: -393.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.635715 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -97.225 Base-Backbone interact. energy: 1.705 local terms energy: -155.715126 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -390.259371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.259371 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.898 local terms energy: -143.010619 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -274.626146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.626146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626146 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -66.806 Base-Backbone interact. energy: -1.037 local terms energy: -125.062253 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -748.766947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.766947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.766947 (E_RNA) where: Base-Base interactions energy: -510.832 where: short stacking energy: -219.975 Base-Backbone interact. energy: -2.167 local terms energy: -235.767982 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -739.670746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.670746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.670746 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -220.575 Base-Backbone interact. energy: 0.401 local terms energy: -234.709143 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -68.398 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -716.829210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.829210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.829210 (E_RNA) where: Base-Base interactions energy: -491.271 where: short stacking energy: -201.559 Base-Backbone interact. energy: -1.116 local terms energy: -224.442430 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -671.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.518054 (E_RNA) where: Base-Base interactions energy: -462.852 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.289 local terms energy: -208.376745 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -663.689214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.689214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.689214 (E_RNA) where: Base-Base interactions energy: -469.878 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.671 local terms energy: -193.140661 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -583.067999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067999 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -153.517 Base-Backbone interact. energy: -2.307 local terms energy: -188.509750 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -41.784 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -492.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807491 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -155.835 Base-Backbone interact. energy: -1.032 local terms energy: -173.206297 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -409.744337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.744337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.744337 (E_RNA) where: Base-Base interactions energy: -236.137 where: short stacking energy: -106.847 Base-Backbone interact. energy: 0.207 local terms energy: -173.814187 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -380.340730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340730 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -113.774 Base-Backbone interact. energy: -1.078 local terms energy: -138.575919 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.510 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -289.408068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.408068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.408068 (E_RNA) where: Base-Base interactions energy: -163.167 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.490 local terms energy: -125.751171 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -9.736 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -744.449656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.449656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.449656 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -213.115 Base-Backbone interact. energy: -0.331 local terms energy: -216.351476 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -727.655957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.655957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.655957 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -208.992 Base-Backbone interact. energy: -0.309 local terms energy: -227.322968 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -59.453 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -697.424495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.424495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.424495 (E_RNA) where: Base-Base interactions energy: -478.149 where: short stacking energy: -202.278 Base-Backbone interact. energy: -0.831 local terms energy: -218.444050 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -59.627 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -653.639377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.639377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.639377 (E_RNA) where: Base-Base interactions energy: -459.834 where: short stacking energy: -190.785 Base-Backbone interact. energy: 2.306 local terms energy: -196.111793 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -54.480 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -634.316211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.316211 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -177.786 Base-Backbone interact. energy: 0.873 local terms energy: -201.155798 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -582.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667959 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -167.437 Base-Backbone interact. energy: -1.185 local terms energy: -174.624639 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -45.663 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -449.298713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298713 (E_RNA) where: Base-Base interactions energy: -287.596 where: short stacking energy: -130.774 Base-Backbone interact. energy: -1.578 local terms energy: -160.125387 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -31.952 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -444.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911918 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -124.274 Base-Backbone interact. energy: 2.576 local terms energy: -149.845757 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -381.027581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027581 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.267 local terms energy: -144.419307 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -284.768945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.768945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.768945 (E_RNA) where: Base-Base interactions energy: -136.306 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.700 local terms energy: -147.763092 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -751.128368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.128368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.128368 (E_RNA) where: Base-Base interactions energy: -519.727 where: short stacking energy: -229.234 Base-Backbone interact. energy: -0.321 local terms energy: -231.079760 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -726.433945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.433945 (E_RNA) where: Base-Base interactions energy: -501.312 where: short stacking energy: -202.637 Base-Backbone interact. energy: -0.804 local terms energy: -224.318398 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -54.289 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -678.406030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.406030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.406030 (E_RNA) where: Base-Base interactions energy: -470.012 where: short stacking energy: -190.897 Base-Backbone interact. energy: -0.524 local terms energy: -207.870616 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -57.246 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -677.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.976833 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -195.191 Base-Backbone interact. energy: -0.736 local terms energy: -220.453175 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -634.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029890 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -180.157 Base-Backbone interact. energy: 0.222 local terms energy: -199.193563 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -610.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467835 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.284 local terms energy: -198.889438 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -47.726 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -432.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.084757 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -126.087 Base-Backbone interact. energy: -1.283 local terms energy: -162.706215 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -431.609919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.609919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.609919 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -128.869 Base-Backbone interact. energy: 1.401 local terms energy: -164.203647 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -372.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.291862 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.656 local terms energy: -154.843540 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -287.923205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.923205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.923205 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.551 local terms energy: -126.668446 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -732.352209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.352209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.352209 (E_RNA) where: Base-Base interactions energy: -497.515 where: short stacking energy: -221.856 Base-Backbone interact. energy: 0.581 local terms energy: -235.418390 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -727.664799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.664799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.664799 (E_RNA) where: Base-Base interactions energy: -505.958 where: short stacking energy: -217.366 Base-Backbone interact. energy: -0.179 local terms energy: -221.527464 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -668.429886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.429886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.429886 (E_RNA) where: Base-Base interactions energy: -458.976 where: short stacking energy: -196.454 Base-Backbone interact. energy: -0.367 local terms energy: -209.086915 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -57.018 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: 328 Temperature: 1.050000 Total energy: -680.083746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.083746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083746 (E_RNA) where: Base-Base interactions energy: -461.141 where: short stacking energy: -206.063 Base-Backbone interact. energy: -0.035 local terms energy: -218.907126 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -57.964 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: 328 Temperature: 1.100000 Total energy: -652.684165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.684165 (E_RNA) where: Base-Base interactions energy: -456.846 where: short stacking energy: -198.065 Base-Backbone interact. energy: 0.319 local terms energy: -196.157361 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -55.184 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -620.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.157490 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -177.605 Base-Backbone interact. energy: -1.167 local terms energy: -193.503150 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -428.908737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908737 (E_RNA) where: Base-Base interactions energy: -282.497 where: short stacking energy: -111.302 Base-Backbone interact. energy: -1.219 local terms energy: -145.192751 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -21.134 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -416.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.500431 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.443 local terms energy: -165.647227 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -29.868 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -390.979233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.979233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979233 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.327 local terms energy: -129.166220 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -303.568912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568912 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.372 local terms energy: -153.295023 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -9.969 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -735.222351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.222351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.222351 (E_RNA) where: Base-Base interactions energy: -501.180 where: short stacking energy: -218.275 Base-Backbone interact. energy: -0.357 local terms energy: -233.685410 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -742.339030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.339030 (E_RNA) where: Base-Base interactions energy: -504.856 where: short stacking energy: -224.565 Base-Backbone interact. energy: -0.485 local terms energy: -236.997640 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -68.452 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -670.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.798297 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -191.733 Base-Backbone interact. energy: -0.131 local terms energy: -218.294888 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -57.275 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -659.669540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.669540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669540 (E_RNA) where: Base-Base interactions energy: -458.056 where: short stacking energy: -202.138 Base-Backbone interact. energy: 0.993 local terms energy: -202.606038 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -626.442086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.442086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.442086 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.888 local terms energy: -184.002454 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -613.612889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612889 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.288 local terms energy: -207.317890 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -501.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041728 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -138.843 Base-Backbone interact. energy: -1.463 local terms energy: -185.178271 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -39.856 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: 329 Temperature: 1.250000 Total energy: -400.589664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.589664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.589664 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -117.012 Base-Backbone interact. energy: -1.351 local terms energy: -163.486222 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -392.602493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.602493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602493 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -108.750 Base-Backbone interact. energy: 1.397 local terms energy: -150.903227 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -32.378 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -310.779081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.779081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.779081 (E_RNA) where: Base-Base interactions energy: -175.451 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.548 local terms energy: -134.780210 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -16.397 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -742.332766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.332766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.332766 (E_RNA) where: Base-Base interactions energy: -498.247 where: short stacking energy: -224.648 Base-Backbone interact. energy: -0.531 local terms energy: -243.555395 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -719.995980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.995980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.995980 (E_RNA) where: Base-Base interactions energy: -488.101 where: short stacking energy: -222.500 Base-Backbone interact. energy: -0.607 local terms energy: -231.288167 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -69.809 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -689.462952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.462952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.462952 (E_RNA) where: Base-Base interactions energy: -486.291 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.633 local terms energy: -202.538569 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -666.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.214414 (E_RNA) where: Base-Base interactions energy: -458.822 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.502 local terms energy: -206.890289 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -654.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.187675 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -185.414 Base-Backbone interact. energy: -0.126 local terms energy: -203.380626 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -590.478021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.478021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478021 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.918 local terms energy: -177.134748 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -500.864727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.864727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864727 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -142.937 Base-Backbone interact. energy: 2.191 local terms energy: -172.120602 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -387.535283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535283 (E_RNA) where: Base-Base interactions energy: -237.449 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.311 local terms energy: -149.775293 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -24.379 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -394.250400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250400 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -112.079 Base-Backbone interact. energy: 1.179 local terms energy: -143.977273 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -12.696 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -302.640287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.640287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.640287 (E_RNA) where: Base-Base interactions energy: -167.025 where: short stacking energy: -86.768 Base-Backbone interact. energy: 2.319 local terms energy: -137.934582 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -745.363523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.363523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.363523 (E_RNA) where: Base-Base interactions energy: -509.803 where: short stacking energy: -215.422 Base-Backbone interact. energy: 0.622 local terms energy: -236.183377 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -64.360 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -733.370578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.370578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.370578 (E_RNA) where: Base-Base interactions energy: -493.804 where: short stacking energy: -202.943 Base-Backbone interact. energy: -2.079 local terms energy: -237.487618 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -696.083444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.083444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.083444 (E_RNA) where: Base-Base interactions energy: -485.433 where: short stacking energy: -209.482 Base-Backbone interact. energy: -1.984 local terms energy: -208.666444 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -679.382215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.382215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.382215 (E_RNA) where: Base-Base interactions energy: -467.821 where: short stacking energy: -204.238 Base-Backbone interact. energy: -1.777 local terms energy: -209.784596 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.686 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -655.670176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.670176 (E_RNA) where: Base-Base interactions energy: -456.523 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.371 local terms energy: -198.776092 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -589.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336996 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.016 local terms energy: -187.459158 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -40.699 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -510.142833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.142833 (E_RNA) where: Base-Base interactions energy: -331.855 where: short stacking energy: -162.218 Base-Backbone interact. energy: -1.697 local terms energy: -176.590331 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -401.160619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.160619 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -113.482 Base-Backbone interact. energy: -1.085 local terms energy: -148.849142 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -15.809 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -368.682180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.682180 (E_RNA) where: Base-Base interactions energy: -248.119 where: short stacking energy: -110.791 Base-Backbone interact. energy: 2.143 local terms energy: -122.705898 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -13.545 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -295.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617303 (E_RNA) where: Base-Base interactions energy: -164.828 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.424 local terms energy: -130.365612 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -737.125579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.125579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.125579 (E_RNA) where: Base-Base interactions energy: -510.630 where: short stacking energy: -232.696 Base-Backbone interact. energy: -0.679 local terms energy: -225.816039 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -755.590525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.590525 (E_RNA) where: Base-Base interactions energy: -520.906 where: short stacking energy: -219.972 Base-Backbone interact. energy: -2.429 local terms energy: -232.254818 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -63.150 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -696.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.520703 (E_RNA) where: Base-Base interactions energy: -475.546 where: short stacking energy: -212.142 Base-Backbone interact. energy: -1.058 local terms energy: -219.916542 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -62.130 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -677.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.977616 (E_RNA) where: Base-Base interactions energy: -469.394 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.690 local terms energy: -209.272836 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -624.559425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559425 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -182.415 Base-Backbone interact. energy: 0.193 local terms energy: -196.353119 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -581.099009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099009 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -154.118 Base-Backbone interact. energy: -1.400 local terms energy: -184.149099 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -37.716 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -505.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.915424 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.367 local terms energy: -174.099264 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -35.544 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -410.823846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.823846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.823846 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.213 local terms energy: -163.713987 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -398.225445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.225445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.225445 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.257 local terms energy: -153.196222 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -289.632405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.632405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632405 (E_RNA) where: Base-Base interactions energy: -165.097 where: short stacking energy: -78.548 Base-Backbone interact. energy: 1.518 local terms energy: -126.052942 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -740.988607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.988607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.988607 (E_RNA) where: Base-Base interactions energy: -503.527 where: short stacking energy: -214.123 Base-Backbone interact. energy: -0.247 local terms energy: -237.214942 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -735.822106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.822106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.822106 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -217.926 Base-Backbone interact. energy: -1.178 local terms energy: -237.817857 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -66.434 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: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -696.735768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.735768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.735768 (E_RNA) where: Base-Base interactions energy: -478.390 where: short stacking energy: -202.950 Base-Backbone interact. energy: 1.218 local terms energy: -219.564162 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -690.219116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.219116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.219116 (E_RNA) where: Base-Base interactions energy: -458.240 where: short stacking energy: -191.800 Base-Backbone interact. energy: -0.323 local terms energy: -231.655770 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -622.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.465826 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -184.537 Base-Backbone interact. energy: 0.983 local terms energy: -194.555864 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -46.620 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -604.334381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.334381 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -167.184 Base-Backbone interact. energy: 1.525 local terms energy: -183.222307 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -505.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249078 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -135.534 Base-Backbone interact. energy: -1.437 local terms energy: -182.127959 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -416.822034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.822034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822034 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.892 local terms energy: -170.905398 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -383.666871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666871 (E_RNA) where: Base-Base interactions energy: -227.956 where: short stacking energy: -112.393 Base-Backbone interact. energy: 0.036 local terms energy: -155.746912 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -301.761376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.761376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.761376 (E_RNA) where: Base-Base interactions energy: -178.363 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.745 local terms energy: -122.653681 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.703 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -743.412723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.412723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.412723 (E_RNA) where: Base-Base interactions energy: -512.072 where: short stacking energy: -219.918 Base-Backbone interact. energy: -0.903 local terms energy: -230.437435 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -734.833126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.833126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.833126 (E_RNA) where: Base-Base interactions energy: -519.534 where: short stacking energy: -219.744 Base-Backbone interact. energy: -1.580 local terms energy: -213.719604 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -706.361552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.361552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.361552 (E_RNA) where: Base-Base interactions energy: -482.156 where: short stacking energy: -207.649 Base-Backbone interact. energy: 1.408 local terms energy: -225.613254 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -692.875198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.875198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.875198 (E_RNA) where: Base-Base interactions energy: -465.955 where: short stacking energy: -218.074 Base-Backbone interact. energy: -0.315 local terms energy: -226.605617 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -623.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.988145 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.924 local terms energy: -183.849733 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.070 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -604.346786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346786 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -190.286 Base-Backbone interact. energy: 2.392 local terms energy: -182.654198 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -43.293 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -429.713137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.713137 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.271 local terms energy: -169.168027 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -472.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922620 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -144.986 Base-Backbone interact. energy: -1.677 local terms energy: -147.861357 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -30.049 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -367.959170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959170 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -113.564 Base-Backbone interact. energy: 1.225 local terms energy: -135.033280 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -12.395 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -290.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.993641 (E_RNA) where: Base-Base interactions energy: -143.913 where: short stacking energy: -82.145 Base-Backbone interact. energy: 0.318 local terms energy: -147.398995 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -6.090 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -741.736278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.736278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.736278 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -211.103 Base-Backbone interact. energy: -2.309 local terms energy: -229.476035 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -716.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.295394 (E_RNA) where: Base-Base interactions energy: -491.724 where: short stacking energy: -201.384 Base-Backbone interact. energy: -0.002 local terms energy: -224.569471 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -59.334 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -697.763524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.763524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.763524 (E_RNA) where: Base-Base interactions energy: -486.197 where: short stacking energy: -200.498 Base-Backbone interact. energy: -0.484 local terms energy: -211.083367 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -58.036 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -672.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.810533 (E_RNA) where: Base-Base interactions energy: -457.479 where: short stacking energy: -195.252 Base-Backbone interact. energy: -0.588 local terms energy: -214.743092 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -58.067 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -607.995170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995170 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.929 local terms energy: -189.619653 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.552 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -594.895420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895420 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -163.822 Base-Backbone interact. energy: 3.785 local terms energy: -193.887234 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -418.090725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.090725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.090725 (E_RNA) where: Base-Base interactions energy: -242.565 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.523 local terms energy: -175.002702 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -488.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629860 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -134.258 Base-Backbone interact. energy: 1.800 local terms energy: -169.772294 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -32.384 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: 335 Temperature: 1.300000 Total energy: -383.305383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.305383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305383 (E_RNA) where: Base-Base interactions energy: -233.351 where: short stacking energy: -121.328 Base-Backbone interact. energy: 0.032 local terms energy: -149.986153 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -25.498 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -285.584810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.584810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.584810 (E_RNA) where: Base-Base interactions energy: -154.584 where: short stacking energy: -91.563 Base-Backbone interact. energy: 0.063 local terms energy: -131.063936 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.691 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -748.211674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.211674 (E_RNA) where: Base-Base interactions energy: -507.439 where: short stacking energy: -222.907 Base-Backbone interact. energy: -0.810 local terms energy: -239.962123 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -729.145574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.145574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.145574 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -217.048 Base-Backbone interact. energy: -2.099 local terms energy: -238.434569 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -688.148617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.148617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.148617 (E_RNA) where: Base-Base interactions energy: -492.665 where: short stacking energy: -211.337 Base-Backbone interact. energy: 1.817 local terms energy: -197.299698 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -55.656 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -676.525090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.525090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.525090 (E_RNA) where: Base-Base interactions energy: -461.023 where: short stacking energy: -199.025 Base-Backbone interact. energy: -0.492 local terms energy: -215.009758 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -638.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.916689 (E_RNA) where: Base-Base interactions energy: -453.432 where: short stacking energy: -178.861 Base-Backbone interact. energy: -1.619 local terms energy: -183.865781 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -577.545325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545325 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.582 local terms energy: -182.278091 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.323 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -465.533727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.533727 (E_RNA) where: Base-Base interactions energy: -299.216 where: short stacking energy: -132.494 Base-Backbone interact. energy: 1.617 local terms energy: -167.934424 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.114 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -400.864733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864733 (E_RNA) where: Base-Base interactions energy: -250.120 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.300 local terms energy: -150.445246 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -389.012262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.012262 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -116.112 Base-Backbone interact. energy: -3.704 local terms energy: -154.549136 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -268.853089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.853089 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -92.773 Base-Backbone interact. energy: 1.382 local terms energy: -122.125531 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.785 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -750.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.667300 (E_RNA) where: Base-Base interactions energy: -517.901 where: short stacking energy: -227.427 Base-Backbone interact. energy: -0.009 local terms energy: -232.757582 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -68.241 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -715.572840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.572840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572840 (E_RNA) where: Base-Base interactions energy: -496.170 where: short stacking energy: -207.788 Base-Backbone interact. energy: -2.245 local terms energy: -217.157514 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -713.351158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.351158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.351158 (E_RNA) where: Base-Base interactions energy: -490.918 where: short stacking energy: -212.543 Base-Backbone interact. energy: 1.253 local terms energy: -223.686232 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -62.375 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -700.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.856312 (E_RNA) where: Base-Base interactions energy: -470.192 where: short stacking energy: -213.480 Base-Backbone interact. energy: 0.709 local terms energy: -231.373578 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -611.103977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103977 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -186.232 Base-Backbone interact. energy: 0.691 local terms energy: -180.375524 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.802 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -484.755086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.755086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755086 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -135.671 Base-Backbone interact. energy: 1.037 local terms energy: -173.362855 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -33.794 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -550.777212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777212 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.804 local terms energy: -165.689488 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.542 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -439.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.771684 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -120.532 Base-Backbone interact. energy: 0.160 local terms energy: -173.547469 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -26.873 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -382.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.236553 (E_RNA) where: Base-Base interactions energy: -225.332 where: short stacking energy: -102.704 Base-Backbone interact. energy: 0.413 local terms energy: -157.316982 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -275.593599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.593599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593599 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -86.154 Base-Backbone interact. energy: -1.125 local terms energy: -130.719979 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -732.605031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.605031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.605031 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.273 local terms energy: -237.105085 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -725.030138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.030138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.030138 (E_RNA) where: Base-Base interactions energy: -489.542 where: short stacking energy: -217.217 Base-Backbone interact. energy: -0.199 local terms energy: -235.288528 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -64.044 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -719.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.252812 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -215.894 Base-Backbone interact. energy: -0.400 local terms energy: -233.447451 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -65.095 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -722.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.105427 (E_RNA) where: Base-Base interactions energy: -493.754 where: short stacking energy: -210.659 Base-Backbone interact. energy: -0.181 local terms energy: -228.170624 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -599.981697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981697 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -181.065 Base-Backbone interact. energy: -1.289 local terms energy: -188.285079 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -44.530 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -510.061436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061436 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.553 local terms energy: -178.523864 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -36.455 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -593.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997373 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -163.364 Base-Backbone interact. energy: -1.075 local terms energy: -190.139689 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -395.404738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404738 (E_RNA) where: Base-Base interactions energy: -255.457 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.275 local terms energy: -139.672284 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -374.118630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.118630 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -107.666 Base-Backbone interact. energy: 0.089 local terms energy: -149.446432 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -9.756 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -286.239508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.239508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239508 (E_RNA) where: Base-Base interactions energy: -158.308 where: short stacking energy: -86.023 Base-Backbone interact. energy: 4.343 local terms energy: -132.275088 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -735.338129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.338129 (E_RNA) where: Base-Base interactions energy: -490.966 where: short stacking energy: -219.833 Base-Backbone interact. energy: 2.579 local terms energy: -246.951339 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -719.743890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.743890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.743890 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -228.343 Base-Backbone interact. energy: -0.025 local terms energy: -235.701000 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -68.762 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -694.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.195848 (E_RNA) where: Base-Base interactions energy: -472.848 where: short stacking energy: -204.685 Base-Backbone interact. energy: -1.691 local terms energy: -219.656242 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.876 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -696.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.553345 (E_RNA) where: Base-Base interactions energy: -472.303 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.071 local terms energy: -224.178874 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -611.590086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590086 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.720 local terms energy: -199.817053 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -49.795 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -585.523341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523341 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -152.555 Base-Backbone interact. energy: -1.462 local terms energy: -186.474597 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -457.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.658681 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -136.686 Base-Backbone interact. energy: 0.772 local terms energy: -157.340945 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -421.073928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073928 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.280 local terms energy: -174.729533 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -378.038075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.038075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.038075 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -114.810 Base-Backbone interact. energy: 1.548 local terms energy: -142.099282 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -278.770154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.770154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.770154 (E_RNA) where: Base-Base interactions energy: -157.590 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.782 local terms energy: -120.397542 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -735.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.817342 (E_RNA) where: Base-Base interactions energy: -507.990 where: short stacking energy: -209.167 Base-Backbone interact. energy: -0.590 local terms energy: -227.237779 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -59.878 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -714.181696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.181696 (E_RNA) where: Base-Base interactions energy: -498.704 where: short stacking energy: -215.688 Base-Backbone interact. energy: 0.180 local terms energy: -215.657830 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -60.749 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: 340 Temperature: 1.000000 Total energy: -730.510572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.510572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.510572 (E_RNA) where: Base-Base interactions energy: -499.072 where: short stacking energy: -216.287 Base-Backbone interact. energy: -0.750 local terms energy: -230.687793 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -63.379 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -696.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.157541 (E_RNA) where: Base-Base interactions energy: -480.856 where: short stacking energy: -191.263 Base-Backbone interact. energy: -0.156 local terms energy: -215.144868 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -55.932 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -624.954918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.954918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.954918 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.701 local terms energy: -202.160459 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -607.322269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.322269 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -176.498 Base-Backbone interact. energy: 0.194 local terms energy: -194.404882 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -440.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344746 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -131.198 Base-Backbone interact. energy: 0.128 local terms energy: -166.366506 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -23.892 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -449.913011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.913011 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.714 local terms energy: -167.092246 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -34.987 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -390.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300744 (E_RNA) where: Base-Base interactions energy: -244.643 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.973 local terms energy: -144.683950 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -295.731825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.731825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.731825 (E_RNA) where: Base-Base interactions energy: -163.715 where: short stacking energy: -92.166 Base-Backbone interact. energy: 1.889 local terms energy: -133.906221 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -739.220106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.220106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.220106 (E_RNA) where: Base-Base interactions energy: -509.560 where: short stacking energy: -221.230 Base-Backbone interact. energy: -1.331 local terms energy: -228.329227 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -60.753 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: 341 Temperature: 0.950000 Total energy: -731.986783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.986783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.986783 (E_RNA) where: Base-Base interactions energy: -501.546 where: short stacking energy: -222.944 Base-Backbone interact. energy: -0.423 local terms energy: -230.018119 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -686.006723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.006723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.006723 (E_RNA) where: Base-Base interactions energy: -472.536 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.184 local terms energy: -213.286898 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -692.562791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.562791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.562791 (E_RNA) where: Base-Base interactions energy: -474.118 where: short stacking energy: -219.565 Base-Backbone interact. energy: -0.163 local terms energy: -218.282197 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -64.629 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -638.348049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.348049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.348049 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.478 local terms energy: -209.717580 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.801351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801351 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -168.812 Base-Backbone interact. energy: 0.284 local terms energy: -177.376805 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -404.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.790800 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -107.942 Base-Backbone interact. energy: -0.017 local terms energy: -153.768997 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -397.041951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.041951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.041951 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -113.848 Base-Backbone interact. energy: 3.881 local terms energy: -158.087420 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -403.124444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.124444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124444 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -113.181 Base-Backbone interact. energy: 1.077 local terms energy: -165.737920 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -321.508716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.508716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.508716 (E_RNA) where: Base-Base interactions energy: -187.407 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.403 local terms energy: -133.698442 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -736.194808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.194808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.194808 (E_RNA) where: Base-Base interactions energy: -505.463 where: short stacking energy: -213.827 Base-Backbone interact. energy: -0.985 local terms energy: -229.746598 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -745.249542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.249542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.249542 (E_RNA) where: Base-Base interactions energy: -514.848 where: short stacking energy: -223.985 Base-Backbone interact. energy: -0.516 local terms energy: -229.885108 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -708.881519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.881519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.881519 (E_RNA) where: Base-Base interactions energy: -503.279 where: short stacking energy: -216.993 Base-Backbone interact. energy: -0.398 local terms energy: -205.204530 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -673.986332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.986332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.986332 (E_RNA) where: Base-Base interactions energy: -455.690 where: short stacking energy: -194.770 Base-Backbone interact. energy: -0.797 local terms energy: -217.499927 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -607.189848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189848 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -153.055 Base-Backbone interact. energy: -3.204 local terms energy: -196.768343 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -42.788 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.554129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554129 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.011 local terms energy: -171.227027 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -417.122976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.122976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.122976 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.311 local terms energy: -145.796553 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -23.998 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -392.104763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.104763 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.129 local terms energy: -168.159296 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -363.208083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.208083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.208083 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -102.602 Base-Backbone interact. energy: 0.728 local terms energy: -163.223015 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -25.851 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -353.543464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.543464 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -97.501 Base-Backbone interact. energy: -2.084 local terms energy: -139.806572 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -731.245583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.245583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.245583 (E_RNA) where: Base-Base interactions energy: -496.840 where: short stacking energy: -235.853 Base-Backbone interact. energy: -0.012 local terms energy: -234.393775 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -715.747408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.747408 (E_RNA) where: Base-Base interactions energy: -477.950 where: short stacking energy: -210.264 Base-Backbone interact. energy: -0.316 local terms energy: -237.482206 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -70.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -713.871040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.871040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.871040 (E_RNA) where: Base-Base interactions energy: -483.318 where: short stacking energy: -203.432 Base-Backbone interact. energy: -0.517 local terms energy: -230.035620 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -674.944511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.944511 (E_RNA) where: Base-Base interactions energy: -474.069 where: short stacking energy: -206.301 Base-Backbone interact. energy: -0.187 local terms energy: -200.688232 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -60.402 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -616.390616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.390616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.390616 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -156.787 Base-Backbone interact. energy: -1.166 local terms energy: -202.323702 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -37.790 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: 343 Temperature: 1.150000 Total energy: -574.594735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594735 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -155.889 Base-Backbone interact. energy: 0.027 local terms energy: -188.802248 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -39.955 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: 343 Temperature: 1.200000 Total energy: -459.661227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.661227 (E_RNA) where: Base-Base interactions energy: -300.470 where: short stacking energy: -142.722 Base-Backbone interact. energy: 1.175 local terms energy: -160.366700 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -29.476 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -400.381772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.381772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.381772 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.725 local terms energy: -145.993284 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -331.449206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.449206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.449206 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -108.571 Base-Backbone interact. energy: 0.190 local terms energy: -152.058157 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -17.848 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -360.592161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.592161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.592161 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.540 local terms energy: -145.645116 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -743.583129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.583129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.583129 (E_RNA) where: Base-Base interactions energy: -504.997 where: short stacking energy: -221.819 Base-Backbone interact. energy: -0.016 local terms energy: -238.570283 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -727.312315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.312315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.312315 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -220.792 Base-Backbone interact. energy: -0.143 local terms energy: -222.584105 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -701.218165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.218165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.218165 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -216.427 Base-Backbone interact. energy: -0.269 local terms energy: -217.982089 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -674.266518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.266518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.266518 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.233 local terms energy: -211.340776 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -53.994 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -620.628926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628926 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -181.016 Base-Backbone interact. energy: -0.702 local terms energy: -191.978850 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -613.206380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.206380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206380 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -186.116 Base-Backbone interact. energy: 1.176 local terms energy: -175.428222 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.833 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -464.558058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.558058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.558058 (E_RNA) where: Base-Base interactions energy: -307.052 where: short stacking energy: -126.510 Base-Backbone interact. energy: -2.603 local terms energy: -154.903381 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -402.704770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.704770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.704770 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -123.909 Base-Backbone interact. energy: 1.525 local terms energy: -144.205403 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -423.756144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.756144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756144 (E_RNA) where: Base-Base interactions energy: -276.893 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.105 local terms energy: -146.758178 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -287.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.143871 (E_RNA) where: Base-Base interactions energy: -163.744 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.587 local terms energy: -122.812980 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -750.352622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.352622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.352622 (E_RNA) where: Base-Base interactions energy: -517.866 where: short stacking energy: -221.423 Base-Backbone interact. energy: -0.528 local terms energy: -231.958788 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -64.379 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -740.195847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.195847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.195847 (E_RNA) where: Base-Base interactions energy: -508.976 where: short stacking energy: -215.649 Base-Backbone interact. energy: -1.244 local terms energy: -229.976080 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -694.444362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.444362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444362 (E_RNA) where: Base-Base interactions energy: -469.890 where: short stacking energy: -201.733 Base-Backbone interact. energy: -0.013 local terms energy: -224.541201 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -672.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.332139 (E_RNA) where: Base-Base interactions energy: -456.569 where: short stacking energy: -197.112 Base-Backbone interact. energy: 1.027 local terms energy: -216.789942 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -623.132558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.132558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.132558 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.364 local terms energy: -196.870323 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -49.058 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -600.537023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537023 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.977 local terms energy: -187.116645 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -45.487 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -486.392517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392517 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -129.946 Base-Backbone interact. energy: -1.288 local terms energy: -162.081240 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -450.469717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.469717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.469717 (E_RNA) where: Base-Base interactions energy: -289.953 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.465 local terms energy: -160.051181 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -34.370 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -385.928739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928739 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -106.524 Base-Backbone interact. energy: 0.373 local terms energy: -143.628999 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -302.841554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.841554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.841554 (E_RNA) where: Base-Base interactions energy: -170.649 where: short stacking energy: -93.694 Base-Backbone interact. energy: -0.479 local terms energy: -131.713828 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -766.158381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.158381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.158381 (E_RNA) where: Base-Base interactions energy: -532.075 where: short stacking energy: -230.167 Base-Backbone interact. energy: 0.646 local terms energy: -234.728771 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -723.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.859136 (E_RNA) where: Base-Base interactions energy: -494.942 where: short stacking energy: -206.690 Base-Backbone interact. energy: -0.650 local terms energy: -228.267536 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -64.666 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -689.516182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.516182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.516182 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -201.106 Base-Backbone interact. energy: -0.194 local terms energy: -201.469537 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -685.686751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.686751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686751 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.569 local terms energy: -213.428898 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -64.271 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: 346 Temperature: 1.100000 Total energy: -611.219567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.219567 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.522 local terms energy: -182.313739 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -41.307 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -610.050866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050866 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.702 local terms energy: -199.435551 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -545.644217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644217 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.610 local terms energy: -175.712958 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.636 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -438.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.338274 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -135.871 Base-Backbone interact. energy: -1.105 local terms energy: -158.680083 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -402.305395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.305395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.305395 (E_RNA) where: Base-Base interactions energy: -260.743 where: short stacking energy: -111.132 Base-Backbone interact. energy: 1.387 local terms energy: -142.948827 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -10.463 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -326.194588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.194588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.194588 (E_RNA) where: Base-Base interactions energy: -166.492 where: short stacking energy: -85.375 Base-Backbone interact. energy: 0.215 local terms energy: -159.917779 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -752.507135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.507135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.507135 (E_RNA) where: Base-Base interactions energy: -514.043 where: short stacking energy: -223.428 Base-Backbone interact. energy: -0.078 local terms energy: -238.386353 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -719.620586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.620586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.620586 (E_RNA) where: Base-Base interactions energy: -490.946 where: short stacking energy: -217.211 Base-Backbone interact. energy: -0.622 local terms energy: -228.053055 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -66.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -693.000139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000139 (E_RNA) where: Base-Base interactions energy: -480.033 where: short stacking energy: -209.650 Base-Backbone interact. energy: 0.588 local terms energy: -213.555555 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -55.054 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -701.319549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.319549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.319549 (E_RNA) where: Base-Base interactions energy: -478.015 where: short stacking energy: -204.599 Base-Backbone interact. energy: -0.731 local terms energy: -222.573774 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -624.194467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.194467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.194467 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.582 local terms energy: -184.250958 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -606.747320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747320 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.570 local terms energy: -188.900388 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -531.508099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508099 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.179 local terms energy: -177.967488 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -405.616175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.616175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.616175 (E_RNA) where: Base-Base interactions energy: -248.014 where: short stacking energy: -116.805 Base-Backbone interact. energy: 0.279 local terms energy: -157.881003 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -443.815891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.815891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.815891 (E_RNA) where: Base-Base interactions energy: -300.984 where: short stacking energy: -137.813 Base-Backbone interact. energy: -1.135 local terms energy: -141.696751 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -273.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459937 (E_RNA) where: Base-Base interactions energy: -150.041 where: short stacking energy: -84.634 Base-Backbone interact. energy: 0.221 local terms energy: -123.640279 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.284 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -732.854377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.854377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.854377 (E_RNA) where: Base-Base interactions energy: -500.730 where: short stacking energy: -206.429 Base-Backbone interact. energy: 0.430 local terms energy: -232.554439 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -56.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -704.497730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.497730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.497730 (E_RNA) where: Base-Base interactions energy: -478.519 where: short stacking energy: -216.004 Base-Backbone interact. energy: -0.405 local terms energy: -225.573678 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -66.779 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -712.915549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.915549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.915549 (E_RNA) where: Base-Base interactions energy: -494.424 where: short stacking energy: -207.658 Base-Backbone interact. energy: -1.687 local terms energy: -216.804664 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -692.923705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.923705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.923705 (E_RNA) where: Base-Base interactions energy: -479.742 where: short stacking energy: -193.925 Base-Backbone interact. energy: -0.784 local terms energy: -212.397421 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -631.978919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.978919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.978919 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -191.216 Base-Backbone interact. energy: -1.881 local terms energy: -188.980067 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -590.416633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416633 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.832 local terms energy: -175.407362 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.013682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.013682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013682 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.578 local terms energy: -182.885868 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -387.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853403 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -96.001 Base-Backbone interact. energy: -0.428 local terms energy: -147.484021 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -425.683258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.683258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.683258 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -124.275 Base-Backbone interact. energy: -1.113 local terms energy: -165.717625 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -32.795 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -265.148824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.148824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.148824 (E_RNA) where: Base-Base interactions energy: -143.873 where: short stacking energy: -73.201 Base-Backbone interact. energy: -1.439 local terms energy: -119.837397 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -9.651 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: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -745.267461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.267461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.267461 (E_RNA) where: Base-Base interactions energy: -507.335 where: short stacking energy: -221.682 Base-Backbone interact. energy: -0.324 local terms energy: -237.608719 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -708.960869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.960869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.960869 (E_RNA) where: Base-Base interactions energy: -485.805 where: short stacking energy: -202.750 Base-Backbone interact. energy: -1.024 local terms energy: -222.131170 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -60.900 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -707.490348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.490348 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -210.774 Base-Backbone interact. energy: -0.085 local terms energy: -229.149996 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -662.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.293931 (E_RNA) where: Base-Base interactions energy: -459.143 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.695 local terms energy: -202.456491 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -636.946106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.946106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.946106 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -173.451 Base-Backbone interact. energy: -1.664 local terms energy: -201.457396 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -46.778 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -608.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503526 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.615 local terms energy: -185.182829 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -545.046737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046737 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.538 local terms energy: -188.479636 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -418.424593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.424593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.424593 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.659 local terms energy: -154.406636 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -28.320 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -434.180346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.180346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.180346 (E_RNA) where: Base-Base interactions energy: -277.515 where: short stacking energy: -139.944 Base-Backbone interact. energy: 1.621 local terms energy: -158.285911 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -187.002465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.002465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.002465 (E_RNA) where: Base-Base interactions energy: -58.961 where: short stacking energy: -55.919 Base-Backbone interact. energy: -1.009 local terms energy: -127.032979 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.012 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -740.119762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.119762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.119762 (E_RNA) where: Base-Base interactions energy: -510.756 where: short stacking energy: -237.887 Base-Backbone interact. energy: -1.041 local terms energy: -228.322918 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -716.768462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.768462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.768462 (E_RNA) where: Base-Base interactions energy: -490.315 where: short stacking energy: -209.305 Base-Backbone interact. energy: -1.092 local terms energy: -225.361271 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -668.248968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.248968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.248968 (E_RNA) where: Base-Base interactions energy: -462.711 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.201 local terms energy: -205.336727 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -51.755 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -692.238476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.238476 (E_RNA) where: Base-Base interactions energy: -494.295 where: short stacking energy: -200.640 Base-Backbone interact. energy: 0.689 local terms energy: -198.632295 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -631.986224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.986224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.986224 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -192.001 Base-Backbone interact. energy: 0.085 local terms energy: -190.028513 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -637.059783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059783 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.170 local terms energy: -187.992175 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.285 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -543.502838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502838 (E_RNA) where: Base-Base interactions energy: -354.775 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.746 local terms energy: -187.982572 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -413.711335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711335 (E_RNA) where: Base-Base interactions energy: -270.557 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.205 local terms energy: -142.949252 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -367.854410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.854410 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -100.416 Base-Backbone interact. energy: 0.600 local terms energy: -146.120463 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -12.888 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -193.299234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.299234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.299234 (E_RNA) where: Base-Base interactions energy: -73.250 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.317 local terms energy: -119.732950 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -734.840729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.840729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.840729 (E_RNA) where: Base-Base interactions energy: -506.934 where: short stacking energy: -235.787 Base-Backbone interact. energy: -0.743 local terms energy: -227.164689 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -713.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.639245 (E_RNA) where: Base-Base interactions energy: -495.296 where: short stacking energy: -205.807 Base-Backbone interact. energy: 0.211 local terms energy: -218.554245 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -53.109 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -669.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.640213 (E_RNA) where: Base-Base interactions energy: -459.000 where: short stacking energy: -196.907 Base-Backbone interact. energy: -0.382 local terms energy: -210.258093 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -689.277855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.277855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.277855 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -201.229 Base-Backbone interact. energy: -0.627 local terms energy: -216.259659 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -638.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.674971 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -167.054 Base-Backbone interact. energy: -1.228 local terms energy: -198.082292 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -604.605183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.605183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.605183 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.612 local terms energy: -196.087409 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -44.953 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -547.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519873 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.620 local terms energy: -170.732818 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.487 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: 351 Temperature: 1.250000 Total energy: -377.019213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.019213 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -103.804 Base-Backbone interact. energy: 0.768 local terms energy: -151.027922 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -365.934375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934375 (E_RNA) where: Base-Base interactions energy: -227.277 where: short stacking energy: -100.229 Base-Backbone interact. energy: -0.577 local terms energy: -138.080782 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -195.153229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.153229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.153229 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -49.054 Base-Backbone interact. energy: -1.449 local terms energy: -125.032428 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: 5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -719.196554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.196554 (E_RNA) where: Base-Base interactions energy: -491.231 where: short stacking energy: -216.519 Base-Backbone interact. energy: -0.525 local terms energy: -227.440874 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -730.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.011803 (E_RNA) where: Base-Base interactions energy: -517.101 where: short stacking energy: -202.681 Base-Backbone interact. energy: -0.335 local terms energy: -212.575975 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -62.084 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -717.963948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.963948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.963948 (E_RNA) where: Base-Base interactions energy: -513.647 where: short stacking energy: -198.806 Base-Backbone interact. energy: -0.642 local terms energy: -203.674047 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -53.379 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: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -667.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558099 (E_RNA) where: Base-Base interactions energy: -471.612 where: short stacking energy: -196.753 Base-Backbone interact. energy: -1.309 local terms energy: -194.636913 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -633.303911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.303911 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.494 local terms energy: -198.640611 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -622.908058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.908058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.908058 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -189.749 Base-Backbone interact. energy: 0.515 local terms energy: -194.022429 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -562.952192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952192 (E_RNA) where: Base-Base interactions energy: -367.672 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.249 local terms energy: -195.031463 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -392.705123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.705123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.705123 (E_RNA) where: Base-Base interactions energy: -230.593 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.714 local terms energy: -161.398025 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -338.133746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.133746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.133746 (E_RNA) where: Base-Base interactions energy: -211.274 where: short stacking energy: -100.387 Base-Backbone interact. energy: -2.275 local terms energy: -124.584922 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -181.932854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.932854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.932854 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.620 local terms energy: -113.797998 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.462943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.462943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.462943 (E_RNA) where: Base-Base interactions energy: -503.920 where: short stacking energy: -215.517 Base-Backbone interact. energy: -0.701 local terms energy: -234.841955 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -716.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.804230 (E_RNA) where: Base-Base interactions energy: -491.965 where: short stacking energy: -221.794 Base-Backbone interact. energy: -0.867 local terms energy: -223.972690 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -61.911 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -725.382929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.382929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.382929 (E_RNA) where: Base-Base interactions energy: -507.714 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.929 local terms energy: -216.740263 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -60.409 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -676.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.622365 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -199.142 Base-Backbone interact. energy: 2.213 local terms energy: -205.104176 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -51.774 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -630.226687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.226687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.226687 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -173.395 Base-Backbone interact. energy: 0.737 local terms energy: -196.212149 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -600.342900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342900 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -180.203 Base-Backbone interact. energy: 0.904 local terms energy: -186.534722 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.359 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: 353 Temperature: 1.200000 Total energy: -538.479626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.479626 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -143.034 Base-Backbone interact. energy: -2.022 local terms energy: -185.630881 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -37.783 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -449.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.933763 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.109 local terms energy: -167.875215 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -38.189 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -336.540873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.540873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540873 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -88.613 Base-Backbone interact. energy: -1.291 local terms energy: -148.865849 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -248.127528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.127528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.127528 (E_RNA) where: Base-Base interactions energy: -108.791 where: short stacking energy: -93.881 Base-Backbone interact. energy: 1.641 local terms energy: -140.977130 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -20.851 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -743.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.699185 (E_RNA) where: Base-Base interactions energy: -507.807 where: short stacking energy: -225.017 Base-Backbone interact. energy: -1.824 local terms energy: -234.068197 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -725.576465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.576465 (E_RNA) where: Base-Base interactions energy: -503.280 where: short stacking energy: -216.815 Base-Backbone interact. energy: -0.092 local terms energy: -222.204496 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -719.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.363469 (E_RNA) where: Base-Base interactions energy: -486.620 where: short stacking energy: -199.509 Base-Backbone interact. energy: -1.032 local terms energy: -231.711080 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -62.570 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -671.375149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.375149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.375149 (E_RNA) where: Base-Base interactions energy: -459.568 where: short stacking energy: -206.723 Base-Backbone interact. energy: -0.029 local terms energy: -211.777843 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -58.662 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: 354 Temperature: 1.100000 Total energy: -624.464300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.464300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.464300 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.512 local terms energy: -186.945902 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.541 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -596.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557041 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -172.521 Base-Backbone interact. energy: -1.453 local terms energy: -179.752252 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -526.261027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261027 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.666 local terms energy: -172.346267 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -410.923328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.923328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.923328 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -110.038 Base-Backbone interact. energy: -1.655 local terms energy: -158.766467 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -25.975 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -381.331952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331952 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -123.892 Base-Backbone interact. energy: 0.907 local terms energy: -125.320222 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -210.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.613112 (E_RNA) where: Base-Base interactions energy: -75.482 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.915 local terms energy: -134.216642 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: 5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -738.003079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.003079 (E_RNA) where: Base-Base interactions energy: -509.978 where: short stacking energy: -224.206 Base-Backbone interact. energy: -0.263 local terms energy: -227.761666 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -66.555 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -720.063288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.063288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.063288 (E_RNA) where: Base-Base interactions energy: -498.730 where: short stacking energy: -211.142 Base-Backbone interact. energy: -1.077 local terms energy: -220.256211 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -61.627 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -717.002377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.002377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.002377 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -210.191 Base-Backbone interact. energy: -1.128 local terms energy: -211.802636 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -59.228 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -677.975918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.975918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.975918 (E_RNA) where: Base-Base interactions energy: -474.383 where: short stacking energy: -196.907 Base-Backbone interact. energy: -0.131 local terms energy: -203.462631 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -61.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -605.488504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488504 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.881 local terms energy: -201.936384 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -52.512 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -599.326697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326697 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -154.836 Base-Backbone interact. energy: -2.282 local terms energy: -177.056325 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -523.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.010512 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.110 local terms energy: -171.437655 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -408.172244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.172244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.172244 (E_RNA) where: Base-Base interactions energy: -249.779 where: short stacking energy: -109.599 Base-Backbone interact. energy: -1.062 local terms energy: -157.331686 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -28.387 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -393.701017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.701017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701017 (E_RNA) where: Base-Base interactions energy: -224.977 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.554 local terms energy: -168.170616 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -184.435436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435436 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.591 local terms energy: -111.565740 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -744.834751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.834751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.834751 (E_RNA) where: Base-Base interactions energy: -520.339 where: short stacking energy: -232.368 Base-Backbone interact. energy: -0.970 local terms energy: -223.525764 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -722.281066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.281066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.281066 (E_RNA) where: Base-Base interactions energy: -500.347 where: short stacking energy: -218.168 Base-Backbone interact. energy: -2.175 local terms energy: -219.758912 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -727.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.913430 (E_RNA) where: Base-Base interactions energy: -507.485 where: short stacking energy: -221.897 Base-Backbone interact. energy: -1.058 local terms energy: -219.369829 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -69.154 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -675.863939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.863939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.863939 (E_RNA) where: Base-Base interactions energy: -471.280 where: short stacking energy: -212.706 Base-Backbone interact. energy: -1.269 local terms energy: -203.314707 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -624.793600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.793600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793600 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -181.249 Base-Backbone interact. energy: -1.682 local terms energy: -199.869318 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -599.958668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958668 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -165.695 Base-Backbone interact. energy: 0.073 local terms energy: -194.234554 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -45.628 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -533.847224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.847224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847224 (E_RNA) where: Base-Base interactions energy: -344.880 where: short stacking energy: -148.777 Base-Backbone interact. energy: 0.867 local terms energy: -189.834524 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -36.232 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -399.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.051805 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.682 local terms energy: -156.491572 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -16.721 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -414.168199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.168199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.168199 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.307 local terms energy: -151.807925 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -252.891044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.891044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.891044 (E_RNA) where: Base-Base interactions energy: -156.099 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.971 local terms energy: -95.820627 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -2.355 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -753.465129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.465129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.465129 (E_RNA) where: Base-Base interactions energy: -527.608 where: short stacking energy: -231.309 Base-Backbone interact. energy: -0.244 local terms energy: -225.613570 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -729.560754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.560754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.560754 (E_RNA) where: Base-Base interactions energy: -497.142 where: short stacking energy: -225.868 Base-Backbone interact. energy: -2.078 local terms energy: -230.340336 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -64.278 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -699.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.794522 (E_RNA) where: Base-Base interactions energy: -475.984 where: short stacking energy: -200.570 Base-Backbone interact. energy: -0.672 local terms energy: -223.138208 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -669.239542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.239542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.239542 (E_RNA) where: Base-Base interactions energy: -458.063 where: short stacking energy: -194.579 Base-Backbone interact. energy: -0.322 local terms energy: -210.854468 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -647.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.297056 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -185.991 Base-Backbone interact. energy: -1.338 local terms energy: -204.862446 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -51.799 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: 357 Temperature: 1.150000 Total energy: -550.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850078 (E_RNA) where: Base-Base interactions energy: -352.927 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.064 local terms energy: -197.859403 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -51.738 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -579.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324434 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.621 local terms energy: -185.817681 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -410.573664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.573664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.573664 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.378 local terms energy: -169.228573 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -30.044 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -386.824068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.824068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.824068 (E_RNA) where: Base-Base interactions energy: -230.045 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.294 local terms energy: -156.485140 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -295.162228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.162228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.162228 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -89.123 Base-Backbone interact. energy: 0.339 local terms energy: -126.521626 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.890 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -749.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.299560 (E_RNA) where: Base-Base interactions energy: -524.280 where: short stacking energy: -238.301 Base-Backbone interact. energy: -1.030 local terms energy: -223.989477 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -67.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -712.724126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.724126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.724126 (E_RNA) where: Base-Base interactions energy: -479.998 where: short stacking energy: -212.853 Base-Backbone interact. energy: 0.177 local terms energy: -232.902578 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -711.999078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.999078 (E_RNA) where: Base-Base interactions energy: -483.135 where: short stacking energy: -208.649 Base-Backbone interact. energy: -0.922 local terms energy: -227.942325 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -60.924 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -668.409527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.409527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.409527 (E_RNA) where: Base-Base interactions energy: -463.948 where: short stacking energy: -190.253 Base-Backbone interact. energy: -1.638 local terms energy: -202.823307 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -642.694711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.694711 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.894 local terms energy: -203.335500 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -54.977 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -530.453084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.453084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453084 (E_RNA) where: Base-Base interactions energy: -350.705 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.145 local terms energy: -179.602951 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -34.470 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -572.622993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622993 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.506 local terms energy: -169.290302 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -422.362687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.362687 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.992 local terms energy: -152.712326 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -365.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.875289 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -94.127 Base-Backbone interact. energy: -0.497 local terms energy: -143.709621 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -289.450418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.450418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.450418 (E_RNA) where: Base-Base interactions energy: -160.655 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.331 local terms energy: -128.464268 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -747.979835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.979835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.979835 (E_RNA) where: Base-Base interactions energy: -518.106 where: short stacking energy: -226.910 Base-Backbone interact. energy: -1.441 local terms energy: -228.432346 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -67.019 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -720.633633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.633633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.633633 (E_RNA) where: Base-Base interactions energy: -500.296 where: short stacking energy: -212.704 Base-Backbone interact. energy: 0.391 local terms energy: -220.728347 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -707.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.989586 (E_RNA) where: Base-Base interactions energy: -486.624 where: short stacking energy: -211.490 Base-Backbone interact. energy: -0.394 local terms energy: -220.971340 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -56.765 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -636.166977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.166977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.166977 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -190.385 Base-Backbone interact. energy: -1.628 local terms energy: -196.925982 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -649.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198519 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -182.251 Base-Backbone interact. energy: 0.541 local terms energy: -202.662185 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -584.677889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677889 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.813 local terms energy: -178.508256 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -504.072007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072007 (E_RNA) where: Base-Base interactions energy: -320.585 where: short stacking energy: -145.786 Base-Backbone interact. energy: -1.574 local terms energy: -181.913687 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -432.233329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.233329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.233329 (E_RNA) where: Base-Base interactions energy: -282.984 where: short stacking energy: -134.008 Base-Backbone interact. energy: 1.412 local terms energy: -150.660652 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -22.671 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -362.919792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.919792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.919792 (E_RNA) where: Base-Base interactions energy: -230.536 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.807 local terms energy: -131.577074 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -12.958 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -306.402703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.402703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.402703 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -102.177 Base-Backbone interact. energy: -1.438 local terms energy: -118.436564 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -14.899 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -739.238101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.238101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.238101 (E_RNA) where: Base-Base interactions energy: -489.902 where: short stacking energy: -220.456 Base-Backbone interact. energy: -0.594 local terms energy: -248.741456 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -65.850 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -712.469507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.469507 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -202.697 Base-Backbone interact. energy: -1.602 local terms energy: -223.517947 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -57.829 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -705.625137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.625137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.625137 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -208.552 Base-Backbone interact. energy: -0.240 local terms energy: -222.350683 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -651.069706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.069706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.069706 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -193.941 Base-Backbone interact. energy: -0.382 local terms energy: -205.055659 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -49.186 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -648.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.619251 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -183.397 Base-Backbone interact. energy: -1.093 local terms energy: -205.293504 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -618.088977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.088977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088977 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.408 local terms energy: -190.536788 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -508.302524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302524 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -121.608 Base-Backbone interact. energy: -1.492 local terms energy: -181.861901 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -437.732765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.732765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.732765 (E_RNA) where: Base-Base interactions energy: -272.784 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.832 local terms energy: -164.116758 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -22.637 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -383.328867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.328867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.328867 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -113.103 Base-Backbone interact. energy: 0.240 local terms energy: -124.352253 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -286.355369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.355369 (E_RNA) where: Base-Base interactions energy: -163.474 where: short stacking energy: -88.410 Base-Backbone interact. energy: -1.846 local terms energy: -121.035138 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -24.155 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -743.992162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.992162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.992162 (E_RNA) where: Base-Base interactions energy: -517.362 where: short stacking energy: -229.437 Base-Backbone interact. energy: -0.615 local terms energy: -226.014799 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -67.758 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -722.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.770825 (E_RNA) where: Base-Base interactions energy: -493.845 where: short stacking energy: -229.192 Base-Backbone interact. energy: -0.497 local terms energy: -228.429009 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -699.410513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.410513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.410513 (E_RNA) where: Base-Base interactions energy: -476.047 where: short stacking energy: -193.107 Base-Backbone interact. energy: -0.392 local terms energy: -222.972141 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -55.698 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -649.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.029750 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -201.021 Base-Backbone interact. energy: -1.414 local terms energy: -208.790319 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.012 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -638.275719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.275719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275719 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -183.346 Base-Backbone interact. energy: -1.775 local terms energy: -207.315650 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -541.058704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058704 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -139.151 Base-Backbone interact. energy: -2.188 local terms energy: -187.122191 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.596791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596791 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -177.049 Base-Backbone interact. energy: -1.282 local terms energy: -176.451483 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -443.470982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.470982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470982 (E_RNA) where: Base-Base interactions energy: -286.629 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.272 local terms energy: -156.570802 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.487 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -370.147692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.147692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147692 (E_RNA) where: Base-Base interactions energy: -230.407 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.462 local terms energy: -139.278352 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -256.066804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.066804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066804 (E_RNA) where: Base-Base interactions energy: -148.915 where: short stacking energy: -66.583 Base-Backbone interact. energy: 5.119 local terms energy: -112.271127 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: 8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -723.780599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.780599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.780599 (E_RNA) where: Base-Base interactions energy: -505.810 where: short stacking energy: -218.341 Base-Backbone interact. energy: 0.481 local terms energy: -218.451676 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -734.138371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.138371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.138371 (E_RNA) where: Base-Base interactions energy: -506.286 where: short stacking energy: -225.050 Base-Backbone interact. energy: -0.819 local terms energy: -227.033989 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -711.259661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.259661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.259661 (E_RNA) where: Base-Base interactions energy: -481.226 where: short stacking energy: -201.686 Base-Backbone interact. energy: 1.124 local terms energy: -231.157436 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -61.489 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -665.778860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.778860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.778860 (E_RNA) where: Base-Base interactions energy: -457.436 where: short stacking energy: -191.801 Base-Backbone interact. energy: -1.095 local terms energy: -207.247960 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -620.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.783107 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -177.124 Base-Backbone interact. energy: -1.198 local terms energy: -195.064178 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -545.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825051 (E_RNA) where: Base-Base interactions energy: -376.470 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.347 local terms energy: -169.008546 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -551.634236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634236 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.304 local terms energy: -177.428002 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -446.030385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.030385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.030385 (E_RNA) where: Base-Base interactions energy: -277.553 where: short stacking energy: -129.653 Base-Backbone interact. energy: 1.641 local terms energy: -170.118530 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -33.547 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -291.599809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599809 (E_RNA) where: Base-Base interactions energy: -159.736 where: short stacking energy: -93.007 Base-Backbone interact. energy: 0.814 local terms energy: -132.678088 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -3.134 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -370.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.062466 (E_RNA) where: Base-Base interactions energy: -221.993 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.555 local terms energy: -147.514590 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -725.001611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.001611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.001611 (E_RNA) where: Base-Base interactions energy: -497.253 where: short stacking energy: -207.600 Base-Backbone interact. energy: -0.220 local terms energy: -227.528821 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -55.224 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -732.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.253290 (E_RNA) where: Base-Base interactions energy: -505.544 where: short stacking energy: -213.778 Base-Backbone interact. energy: -0.982 local terms energy: -225.727496 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -712.451032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.451032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.451032 (E_RNA) where: Base-Base interactions energy: -492.649 where: short stacking energy: -213.089 Base-Backbone interact. energy: -0.218 local terms energy: -219.583323 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -660.583140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.583140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.583140 (E_RNA) where: Base-Base interactions energy: -475.593 where: short stacking energy: -188.027 Base-Backbone interact. energy: 3.165 local terms energy: -188.155383 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -649.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.547728 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -193.631 Base-Backbone interact. energy: -0.821 local terms energy: -201.872584 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -55.241 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: 363 Temperature: 1.150000 Total energy: -631.387424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.387424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.387424 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -178.301 Base-Backbone interact. energy: 2.504 local terms energy: -196.498404 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -511.239945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239945 (E_RNA) where: Base-Base interactions energy: -345.214 where: short stacking energy: -138.638 Base-Backbone interact. energy: 0.679 local terms energy: -166.705035 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -413.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.168931 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.856 local terms energy: -152.522422 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -295.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.281321 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -69.500 Base-Backbone interact. energy: -1.510 local terms energy: -145.568184 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -367.616735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.616735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616735 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.739 local terms energy: -135.345647 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.359 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -750.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.262203 (E_RNA) where: Base-Base interactions energy: -511.361 where: short stacking energy: -216.104 Base-Backbone interact. energy: -1.604 local terms energy: -237.297914 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -717.259466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.259466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.259466 (E_RNA) where: Base-Base interactions energy: -500.865 where: short stacking energy: -217.332 Base-Backbone interact. energy: -0.518 local terms energy: -215.876933 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -723.440690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.440690 (E_RNA) where: Base-Base interactions energy: -506.973 where: short stacking energy: -210.344 Base-Backbone interact. energy: -2.642 local terms energy: -213.826059 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -59.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -669.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.760974 (E_RNA) where: Base-Base interactions energy: -455.964 where: short stacking energy: -189.596 Base-Backbone interact. energy: -1.609 local terms energy: -212.188334 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -640.987326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.987326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.987326 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.599 local terms energy: -210.554003 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -605.093330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093330 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.073 local terms energy: -205.552011 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -513.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138969 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -150.668 Base-Backbone interact. energy: -2.600 local terms energy: -175.643980 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -440.930301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.930301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.930301 (E_RNA) where: Base-Base interactions energy: -285.355 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.589 local terms energy: -154.986510 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -29.070 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -404.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.273566 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -114.996 Base-Backbone interact. energy: -1.686 local terms energy: -133.465972 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -295.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157870 (E_RNA) where: Base-Base interactions energy: -162.249 where: short stacking energy: -88.200 Base-Backbone interact. energy: 0.020 local terms energy: -132.929080 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -749.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.820621 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -223.581 Base-Backbone interact. energy: 2.747 local terms energy: -226.061427 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -722.194962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.194962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.194962 (E_RNA) where: Base-Base interactions energy: -497.702 where: short stacking energy: -213.656 Base-Backbone interact. energy: 2.977 local terms energy: -227.470185 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -62.882 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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -714.211727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.211727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.211727 (E_RNA) where: Base-Base interactions energy: -497.003 where: short stacking energy: -209.682 Base-Backbone interact. energy: -2.616 local terms energy: -214.593187 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -639.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.425041 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -201.711 Base-Backbone interact. energy: -0.638 local terms energy: -210.783152 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -672.317483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.317483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.317483 (E_RNA) where: Base-Base interactions energy: -452.926 where: short stacking energy: -199.423 Base-Backbone interact. energy: -1.499 local terms energy: -217.892748 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -50.590 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: 365 Temperature: 1.150000 Total energy: -619.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.320132 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -183.541 Base-Backbone interact. energy: 1.113 local terms energy: -187.296117 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -536.635739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.635739 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.890 local terms energy: -187.801155 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -450.959025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.959025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959025 (E_RNA) where: Base-Base interactions energy: -293.598 where: short stacking energy: -137.975 Base-Backbone interact. energy: 0.243 local terms energy: -157.603947 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -387.548773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.548773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548773 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -105.714 Base-Backbone interact. energy: 0.420 local terms energy: -137.925125 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -289.860765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.860765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.860765 (E_RNA) where: Base-Base interactions energy: -148.346 where: short stacking energy: -74.064 Base-Backbone interact. energy: -1.048 local terms energy: -140.466602 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -751.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.731911 (E_RNA) where: Base-Base interactions energy: -518.645 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.206 local terms energy: -232.881048 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -68.391 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -724.832107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.832107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.832107 (E_RNA) where: Base-Base interactions energy: -503.370 where: short stacking energy: -223.861 Base-Backbone interact. energy: -0.020 local terms energy: -221.442099 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -64.363 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -717.845301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845301 (E_RNA) where: Base-Base interactions energy: -502.736 where: short stacking energy: -213.875 Base-Backbone interact. energy: -0.204 local terms energy: -214.905577 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -64.870 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -658.550102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.550102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.550102 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -184.744 Base-Backbone interact. energy: -0.448 local terms energy: -214.879542 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -648.986877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.986877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.986877 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.532 local terms energy: -201.742339 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -656.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.871538 (E_RNA) where: Base-Base interactions energy: -451.960 where: short stacking energy: -193.514 Base-Backbone interact. energy: 0.101 local terms energy: -205.012921 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -521.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963509 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -152.690 Base-Backbone interact. energy: 4.845 local terms energy: -177.685879 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -471.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610638 (E_RNA) where: Base-Base interactions energy: -310.465 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.417 local terms energy: -160.728988 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -378.134560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.134560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134560 (E_RNA) where: Base-Base interactions energy: -222.802 where: short stacking energy: -107.352 Base-Backbone interact. energy: 0.443 local terms energy: -155.774635 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -15.550 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -296.172127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.172127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.172127 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -80.165 Base-Backbone interact. energy: 0.986 local terms energy: -138.618040 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -751.285845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.285845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.285845 (E_RNA) where: Base-Base interactions energy: -527.372 where: short stacking energy: -223.231 Base-Backbone interact. energy: -1.913 local terms energy: -222.001737 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -60.099 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -727.075026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.075026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.075026 (E_RNA) where: Base-Base interactions energy: -497.328 where: short stacking energy: -219.061 Base-Backbone interact. energy: -0.555 local terms energy: -229.192105 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -705.661416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.661416 (E_RNA) where: Base-Base interactions energy: -479.776 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.747 local terms energy: -225.138511 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -677.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.770847 (E_RNA) where: Base-Base interactions energy: -466.349 where: short stacking energy: -195.437 Base-Backbone interact. energy: 0.673 local terms energy: -212.094862 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -58.543 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -653.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.889336 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -201.646 Base-Backbone interact. energy: -2.348 local terms energy: -209.792834 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -668.585524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.585524 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -203.472 Base-Backbone interact. energy: -0.300 local terms energy: -207.462220 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -529.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095867 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.528 local terms energy: -187.953414 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -473.113765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113765 (E_RNA) where: Base-Base interactions energy: -310.611 where: short stacking energy: -136.340 Base-Backbone interact. energy: -2.339 local terms energy: -160.164045 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -383.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586932 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -108.201 Base-Backbone interact. energy: -1.442 local terms energy: -139.502743 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -289.314038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.314038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.314038 (E_RNA) where: Base-Base interactions energy: -162.735 where: short stacking energy: -83.062 Base-Backbone interact. energy: -1.605 local terms energy: -124.973530 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -729.726173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.726173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.726173 (E_RNA) where: Base-Base interactions energy: -503.153 where: short stacking energy: -228.638 Base-Backbone interact. energy: -0.844 local terms energy: -225.728616 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -67.053 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -732.037282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.037282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.037282 (E_RNA) where: Base-Base interactions energy: -502.930 where: short stacking energy: -230.869 Base-Backbone interact. energy: -1.432 local terms energy: -227.675158 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -696.892788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.892788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.892788 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -204.358 Base-Backbone interact. energy: -0.653 local terms energy: -208.572683 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -59.281 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: 368 Temperature: 1.050000 Total energy: -640.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.800277 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -189.915 Base-Backbone interact. energy: -1.020 local terms energy: -204.688184 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -52.445 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -659.309056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.309056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.309056 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -207.288 Base-Backbone interact. energy: -0.273 local terms energy: -190.408454 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -54.152 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -624.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.070071 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -192.761 Base-Backbone interact. energy: -0.716 local terms energy: -190.450310 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -45.778 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -547.107311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107311 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.271 local terms energy: -177.429154 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -39.310 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -457.708216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.708216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.708216 (E_RNA) where: Base-Base interactions energy: -276.949 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.284 local terms energy: -180.475783 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.785 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -377.547814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547814 (E_RNA) where: Base-Base interactions energy: -228.068 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.344 local terms energy: -149.135349 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -15.685 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -310.278601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.278601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.278601 (E_RNA) where: Base-Base interactions energy: -177.129 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.024 local terms energy: -133.124979 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -718.039644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.039644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.039644 (E_RNA) where: Base-Base interactions energy: -499.187 where: short stacking energy: -229.045 Base-Backbone interact. energy: 0.229 local terms energy: -219.081706 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -730.804121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.804121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804121 (E_RNA) where: Base-Base interactions energy: -513.252 where: short stacking energy: -219.118 Base-Backbone interact. energy: 0.777 local terms energy: -218.328930 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -708.028984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.028984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.028984 (E_RNA) where: Base-Base interactions energy: -478.472 where: short stacking energy: -215.111 Base-Backbone interact. energy: -0.005 local terms energy: -229.552292 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -692.166909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.166909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.166909 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -202.609 Base-Backbone interact. energy: -1.241 local terms energy: -223.442421 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -605.974426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974426 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.367 local terms energy: -178.551502 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -613.369842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.369842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369842 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.298 local terms energy: -194.812526 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -531.289941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289941 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -158.863 Base-Backbone interact. energy: -2.476 local terms energy: -187.791448 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -38.141 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -444.090943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.090943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.090943 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -110.775 Base-Backbone interact. energy: -1.034 local terms energy: -172.251843 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -28.232 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -381.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.090096 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -98.165 Base-Backbone interact. energy: 0.708 local terms energy: -144.965163 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -269.660368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660368 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.003 local terms energy: -119.802016 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -731.360945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360945 (E_RNA) where: Base-Base interactions energy: -524.510 where: short stacking energy: -229.495 Base-Backbone interact. energy: -1.227 local terms energy: -205.623593 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -702.784433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.784433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.784433 (E_RNA) where: Base-Base interactions energy: -479.703 where: short stacking energy: -212.271 Base-Backbone interact. energy: -0.118 local terms energy: -222.963567 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -687.747438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.747438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.747438 (E_RNA) where: Base-Base interactions energy: -491.255 where: short stacking energy: -222.865 Base-Backbone interact. energy: -0.111 local terms energy: -196.382185 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -60.443 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: 370 Temperature: 1.050000 Total energy: -680.583200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.583200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.583200 (E_RNA) where: Base-Base interactions energy: -472.118 where: short stacking energy: -205.329 Base-Backbone interact. energy: -1.020 local terms energy: -207.445365 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -653.378405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.378405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.378405 (E_RNA) where: Base-Base interactions energy: -453.260 where: short stacking energy: -170.539 Base-Backbone interact. energy: -1.232 local terms energy: -198.886257 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -559.033104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033104 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.585 local terms energy: -177.020813 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -534.526875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526875 (E_RNA) where: Base-Base interactions energy: -349.095 where: short stacking energy: -154.869 Base-Backbone interact. energy: -1.248 local terms energy: -184.183990 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -407.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.475561 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -120.345 Base-Backbone interact. energy: 1.159 local terms energy: -154.679420 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -25.039 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -405.513042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.513042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.513042 (E_RNA) where: Base-Base interactions energy: -246.406 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.823 local terms energy: -158.284490 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -267.630644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.630644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.630644 (E_RNA) where: Base-Base interactions energy: -148.950 where: short stacking energy: -91.240 Base-Backbone interact. energy: -1.051 local terms energy: -117.629301 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -733.756651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.756651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.756651 (E_RNA) where: Base-Base interactions energy: -502.378 where: short stacking energy: -219.484 Base-Backbone interact. energy: -0.157 local terms energy: -231.222007 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -700.165444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.165444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165444 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -208.941 Base-Backbone interact. energy: -0.509 local terms energy: -226.754079 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -693.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.117407 (E_RNA) where: Base-Base interactions energy: -470.859 where: short stacking energy: -216.630 Base-Backbone interact. energy: -0.210 local terms energy: -222.048350 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -656.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.934727 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -175.299 Base-Backbone interact. energy: 0.172 local terms energy: -210.772269 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -674.067909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.067909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.067909 (E_RNA) where: Base-Base interactions energy: -456.117 where: short stacking energy: -192.440 Base-Backbone interact. energy: -1.117 local terms energy: -216.834431 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -58.710 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -581.125123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125123 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -163.252 Base-Backbone interact. energy: 0.307 local terms energy: -194.338899 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -526.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702312 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.708 local terms energy: -190.146826 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -430.874522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.874522 (E_RNA) where: Base-Base interactions energy: -276.217 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.938 local terms energy: -153.719879 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -374.849845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849845 (E_RNA) where: Base-Base interactions energy: -244.196 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.525 local terms energy: -130.129275 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -263.124105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.124105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.124105 (E_RNA) where: Base-Base interactions energy: -142.754 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.888 local terms energy: -119.481320 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -9.867 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -740.554331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.554331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.554331 (E_RNA) where: Base-Base interactions energy: -521.830 where: short stacking energy: -224.385 Base-Backbone interact. energy: -0.635 local terms energy: -218.089202 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -713.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.139519 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -210.183 Base-Backbone interact. energy: -0.279 local terms energy: -230.596317 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -689.659754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.659754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.659754 (E_RNA) where: Base-Base interactions energy: -474.742 where: short stacking energy: -209.902 Base-Backbone interact. energy: -0.922 local terms energy: -213.995418 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -670.760640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.760640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.760640 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -201.604 Base-Backbone interact. energy: -0.862 local terms energy: -198.744299 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -671.927806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.927806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.927806 (E_RNA) where: Base-Base interactions energy: -452.964 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.086 local terms energy: -218.877441 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -576.282448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282448 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -157.144 Base-Backbone interact. energy: 1.996 local terms energy: -182.605998 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -505.164570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.164570 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.459 local terms energy: -169.715664 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -449.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.615414 (E_RNA) where: Base-Base interactions energy: -295.756 where: short stacking energy: -120.510 Base-Backbone interact. energy: -1.130 local terms energy: -152.729081 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -19.458 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -382.757395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.757395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.757395 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -105.224 Base-Backbone interact. energy: 0.036 local terms energy: -146.336453 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -254.479547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479547 (E_RNA) where: Base-Base interactions energy: -124.082 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.069 local terms energy: -130.328162 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.578 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -729.259686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.259686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.259686 (E_RNA) where: Base-Base interactions energy: -503.684 where: short stacking energy: -225.201 Base-Backbone interact. energy: -1.487 local terms energy: -224.088746 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -62.955 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -712.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.824095 (E_RNA) where: Base-Base interactions energy: -484.656 where: short stacking energy: -205.310 Base-Backbone interact. energy: -0.294 local terms energy: -227.873890 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -702.660214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.660214 (E_RNA) where: Base-Base interactions energy: -485.221 where: short stacking energy: -209.727 Base-Backbone interact. energy: -0.410 local terms energy: -217.029152 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -673.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.887819 (E_RNA) where: Base-Base interactions energy: -459.088 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.080 local terms energy: -214.719715 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -49.453 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -688.394222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.394222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.394222 (E_RNA) where: Base-Base interactions energy: -478.567 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.273 local terms energy: -209.554064 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -59.439 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -588.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337021 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.080 local terms energy: -188.417553 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -43.402 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -536.212526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212526 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -143.739 Base-Backbone interact. energy: -1.276 local terms energy: -168.019818 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -33.334 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -453.674350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.674350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.674350 (E_RNA) where: Base-Base interactions energy: -303.054 where: short stacking energy: -131.553 Base-Backbone interact. energy: -1.134 local terms energy: -149.486455 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -29.051 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -414.876452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.876452 (E_RNA) where: Base-Base interactions energy: -260.513 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.360 local terms energy: -154.004268 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -23.844 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -279.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.074618 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.835 local terms energy: -129.195061 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -725.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.995859 (E_RNA) where: Base-Base interactions energy: -503.734 where: short stacking energy: -215.185 Base-Backbone interact. energy: 4.919 local terms energy: -227.181559 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -728.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.488572 (E_RNA) where: Base-Base interactions energy: -501.764 where: short stacking energy: -221.091 Base-Backbone interact. energy: -0.854 local terms energy: -225.870478 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -63.337 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -700.287701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.287701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.287701 (E_RNA) where: Base-Base interactions energy: -465.121 where: short stacking energy: -193.064 Base-Backbone interact. energy: -0.631 local terms energy: -234.535552 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -61.398 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -643.037078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.037078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.037078 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -197.415 Base-Backbone interact. energy: -1.021 local terms energy: -194.354463 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -51.218 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -683.862079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.862079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.862079 (E_RNA) where: Base-Base interactions energy: -475.900 where: short stacking energy: -199.524 Base-Backbone interact. energy: 1.756 local terms energy: -209.717921 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -604.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779163 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -173.479 Base-Backbone interact. energy: 0.388 local terms energy: -187.028854 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -524.080548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.080548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.080548 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.789 local terms energy: -183.125419 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -494.074326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.074326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074326 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.476 local terms energy: -164.985131 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -388.074651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074651 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.492 local terms energy: -139.404915 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -283.108411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.108411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.108411 (E_RNA) where: Base-Base interactions energy: -161.098 where: short stacking energy: -88.712 Base-Backbone interact. energy: -0.587 local terms energy: -121.423888 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -728.403375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.403375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.403375 (E_RNA) where: Base-Base interactions energy: -495.145 where: short stacking energy: -223.673 Base-Backbone interact. energy: -0.122 local terms energy: -233.136763 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -711.999512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.999512 (E_RNA) where: Base-Base interactions energy: -490.477 where: short stacking energy: -208.720 Base-Backbone interact. energy: -0.775 local terms energy: -220.746761 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -60.822 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -698.100427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.100427 (E_RNA) where: Base-Base interactions energy: -481.712 where: short stacking energy: -208.601 Base-Backbone interact. energy: -1.360 local terms energy: -215.028205 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -649.946407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.946407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.946407 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -179.173 Base-Backbone interact. energy: 2.943 local terms energy: -206.514705 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.592 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -666.186181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.186181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.186181 (E_RNA) where: Base-Base interactions energy: -449.226 where: short stacking energy: -180.657 Base-Backbone interact. energy: -1.144 local terms energy: -215.816223 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -58.450 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150145 (E_RNA) where: Base-Base interactions energy: -370.127 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.396 local terms energy: -192.626591 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -574.895547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895547 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.691 local terms energy: -174.362579 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -506.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733513 (E_RNA) where: Base-Base interactions energy: -339.615 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.391 local terms energy: -166.727899 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -372.770241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.770241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.770241 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.666 local terms energy: -134.560897 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.209 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -286.819130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.819130 (E_RNA) where: Base-Base interactions energy: -151.284 where: short stacking energy: -68.658 Base-Backbone interact. energy: -2.027 local terms energy: -133.508315 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -10.167 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -731.109111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.109111 (E_RNA) where: Base-Base interactions energy: -494.577 where: short stacking energy: -212.993 Base-Backbone interact. energy: -0.437 local terms energy: -236.095317 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -718.572755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.572755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.572755 (E_RNA) where: Base-Base interactions energy: -499.170 where: short stacking energy: -216.793 Base-Backbone interact. energy: -2.458 local terms energy: -216.945428 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -60.819 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -687.035817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.035817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.035817 (E_RNA) where: Base-Base interactions energy: -472.820 where: short stacking energy: -200.839 Base-Backbone interact. energy: 1.444 local terms energy: -215.660009 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -667.712190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.712190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.712190 (E_RNA) where: Base-Base interactions energy: -453.952 where: short stacking energy: -202.934 Base-Backbone interact. energy: -0.490 local terms energy: -213.270197 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -672.362371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.362371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.362371 (E_RNA) where: Base-Base interactions energy: -447.287 where: short stacking energy: -206.117 Base-Backbone interact. energy: -0.287 local terms energy: -224.788170 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.366559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366559 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.141 local terms energy: -202.502072 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -524.072126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072126 (E_RNA) where: Base-Base interactions energy: -333.942 where: short stacking energy: -158.634 Base-Backbone interact. energy: 2.438 local terms energy: -192.567877 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -586.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310839 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.889 local terms energy: -177.939047 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -382.948864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.948864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.948864 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -127.405 Base-Backbone interact. energy: -1.095 local terms energy: -129.827579 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -276.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149220 (E_RNA) where: Base-Base interactions energy: -153.990 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.987 local terms energy: -121.171715 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -717.717487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.717487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.717487 (E_RNA) where: Base-Base interactions energy: -497.894 where: short stacking energy: -219.291 Base-Backbone interact. energy: 2.742 local terms energy: -222.564882 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -717.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.266431 (E_RNA) where: Base-Base interactions energy: -498.498 where: short stacking energy: -215.249 Base-Backbone interact. energy: -0.214 local terms energy: -218.554733 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -689.064414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.064414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.064414 (E_RNA) where: Base-Base interactions energy: -472.671 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.195 local terms energy: -216.198796 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -676.970383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.970383 (E_RNA) where: Base-Base interactions energy: -463.953 where: short stacking energy: -193.264 Base-Backbone interact. energy: 0.165 local terms energy: -213.182809 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -661.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.863774 (E_RNA) where: Base-Base interactions energy: -460.515 where: short stacking energy: -193.628 Base-Backbone interact. energy: 0.628 local terms energy: -201.977284 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -57.083 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -546.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912599 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.277 local terms energy: -176.748951 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -535.817953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.817953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817953 (E_RNA) where: Base-Base interactions energy: -354.441 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.043 local terms energy: -181.334005 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -582.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166673 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.571 local terms energy: -195.807935 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -43.089 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -393.194554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194554 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -115.524 Base-Backbone interact. energy: 0.749 local terms energy: -144.203350 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -21.844 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -290.508229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.508229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.508229 (E_RNA) where: Base-Base interactions energy: -159.784 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.544 local terms energy: -130.180553 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -729.415117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.415117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.415117 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -227.927 Base-Backbone interact. energy: -1.027 local terms energy: -226.203820 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -66.661 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -718.318572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.318572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.318572 (E_RNA) where: Base-Base interactions energy: -502.839 where: short stacking energy: -211.958 Base-Backbone interact. energy: -0.562 local terms energy: -214.917716 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -55.159 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -698.588962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.588962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.588962 (E_RNA) where: Base-Base interactions energy: -485.368 where: short stacking energy: -212.977 Base-Backbone interact. energy: -0.465 local terms energy: -212.755634 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -58.692 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -688.764538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.764538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.764538 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -203.407 Base-Backbone interact. energy: -0.361 local terms energy: -217.651972 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -59.526 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -655.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.621394 (E_RNA) where: Base-Base interactions energy: -448.559 where: short stacking energy: -187.454 Base-Backbone interact. energy: -1.488 local terms energy: -205.573697 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -56.221 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -540.626955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.626955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626955 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.583 local terms energy: -184.481904 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.275 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -580.513713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513713 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.372 local terms energy: -181.205932 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -493.626988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626988 (E_RNA) where: Base-Base interactions energy: -324.172 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.189 local terms energy: -169.265537 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -401.270028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.270028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.270028 (E_RNA) where: Base-Base interactions energy: -251.822 where: short stacking energy: -109.456 Base-Backbone interact. energy: -2.467 local terms energy: -146.981549 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -292.189673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.189673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.189673 (E_RNA) where: Base-Base interactions energy: -164.986 where: short stacking energy: -86.352 Base-Backbone interact. energy: 0.093 local terms energy: -127.296519 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -730.932576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.932576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.932576 (E_RNA) where: Base-Base interactions energy: -511.883 where: short stacking energy: -220.136 Base-Backbone interact. energy: -0.129 local terms energy: -218.919849 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -693.645579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.645579 (E_RNA) where: Base-Base interactions energy: -481.496 where: short stacking energy: -222.035 Base-Backbone interact. energy: -0.023 local terms energy: -212.126934 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -706.003809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.003809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.003809 (E_RNA) where: Base-Base interactions energy: -496.891 where: short stacking energy: -219.160 Base-Backbone interact. energy: 2.268 local terms energy: -211.380726 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -58.031 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -693.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.659416 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -209.747 Base-Backbone interact. energy: -0.062 local terms energy: -222.185019 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -63.860 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -627.405974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.405974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.405974 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -174.081 Base-Backbone interact. energy: -1.010 local terms energy: -191.418160 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -624.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.421270 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -183.816 Base-Backbone interact. energy: -0.636 local terms energy: -197.713912 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -531.888997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888997 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.154 local terms energy: -175.267994 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -513.106956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.106956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106956 (E_RNA) where: Base-Base interactions energy: -345.693 where: short stacking energy: -157.137 Base-Backbone interact. energy: 1.264 local terms energy: -168.678730 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -41.941 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: 379 Temperature: 1.300000 Total energy: -370.115177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115177 (E_RNA) where: Base-Base interactions energy: -217.221 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.341 local terms energy: -152.553431 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -279.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.245470 (E_RNA) where: Base-Base interactions energy: -137.746 where: short stacking energy: -66.367 Base-Backbone interact. energy: 0.356 local terms energy: -141.854758 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -694.339251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.339251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.339251 (E_RNA) where: Base-Base interactions energy: -475.115 where: short stacking energy: -200.575 Base-Backbone interact. energy: -0.822 local terms energy: -218.401791 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -706.976956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.976956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.976956 (E_RNA) where: Base-Base interactions energy: -471.812 where: short stacking energy: -209.474 Base-Backbone interact. energy: -0.947 local terms energy: -234.217908 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -710.018451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.018451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.018451 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -214.239 Base-Backbone interact. energy: -1.171 local terms energy: -218.603987 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -62.749 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -676.216184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.216184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.216184 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -209.015 Base-Backbone interact. energy: -0.765 local terms energy: -200.821303 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -622.469092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.469092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.469092 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -177.754 Base-Backbone interact. energy: -0.108 local terms energy: -206.627201 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -54.359 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -621.756646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.756646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.756646 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.895 local terms energy: -187.994589 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -476.800426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.800426 (E_RNA) where: Base-Base interactions energy: -307.885 where: short stacking energy: -137.156 Base-Backbone interact. energy: 1.031 local terms energy: -169.946396 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -516.709388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.709388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.709388 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.967 local terms energy: -175.771017 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -400.880539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.880539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.880539 (E_RNA) where: Base-Base interactions energy: -245.423 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.653 local terms energy: -154.804634 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -298.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.292151 (E_RNA) where: Base-Base interactions energy: -163.615 where: short stacking energy: -68.583 Base-Backbone interact. energy: 3.646 local terms energy: -138.323827 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.905 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -691.176213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176213 (E_RNA) where: Base-Base interactions energy: -474.969 where: short stacking energy: -190.745 Base-Backbone interact. energy: -0.192 local terms energy: -216.015737 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -699.749230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.749230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.749230 (E_RNA) where: Base-Base interactions energy: -469.178 where: short stacking energy: -211.449 Base-Backbone interact. energy: -0.223 local terms energy: -230.348040 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -719.091599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.091599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091599 (E_RNA) where: Base-Base interactions energy: -488.748 where: short stacking energy: -219.954 Base-Backbone interact. energy: 0.954 local terms energy: -231.296968 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -68.077 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -656.417298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.417298 (E_RNA) where: Base-Base interactions energy: -453.882 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.071 local terms energy: -202.463532 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -668.636053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.636053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.636053 (E_RNA) where: Base-Base interactions energy: -465.787 where: short stacking energy: -199.644 Base-Backbone interact. energy: -0.624 local terms energy: -202.225071 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -631.722022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.722022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.722022 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.188 local terms energy: -202.486064 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -56.367 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -508.211241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.211241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211241 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -144.193 Base-Backbone interact. energy: -3.294 local terms energy: -187.417940 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -37.509 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: 381 Temperature: 1.250000 Total energy: -515.979259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979259 (E_RNA) where: Base-Base interactions energy: -340.700 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.489 local terms energy: -174.789636 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -404.768481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.768481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.768481 (E_RNA) where: Base-Base interactions energy: -254.425 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.361 local terms energy: -149.983038 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -314.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626110 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -88.677 Base-Backbone interact. energy: -1.865 local terms energy: -149.749210 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -20.399 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -720.581073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.581073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.581073 (E_RNA) where: Base-Base interactions energy: -485.495 where: short stacking energy: -216.420 Base-Backbone interact. energy: -0.141 local terms energy: -234.945057 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -64.044 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -701.030538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.030538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030538 (E_RNA) where: Base-Base interactions energy: -491.641 where: short stacking energy: -201.434 Base-Backbone interact. energy: -0.237 local terms energy: -209.152376 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -53.571 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -680.656453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.656453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.656453 (E_RNA) where: Base-Base interactions energy: -469.870 where: short stacking energy: -190.892 Base-Backbone interact. energy: -0.345 local terms energy: -210.441048 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -52.990 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: 382 Temperature: 1.050000 Total energy: -690.734329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.734329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.734329 (E_RNA) where: Base-Base interactions energy: -467.974 where: short stacking energy: -204.520 Base-Backbone interact. energy: -2.034 local terms energy: -220.725978 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -653.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.223512 (E_RNA) where: Base-Base interactions energy: -458.835 where: short stacking energy: -179.857 Base-Backbone interact. energy: -0.926 local terms energy: -193.461838 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -666.106056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.106056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.106056 (E_RNA) where: Base-Base interactions energy: -452.983 where: short stacking energy: -194.585 Base-Backbone interact. energy: -0.057 local terms energy: -213.065953 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -58.576 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -533.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141919 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.023 local terms energy: -169.591462 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -46.164 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -490.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674712 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.129 local terms energy: -148.452798 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -396.378428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.378428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378428 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -113.565 Base-Backbone interact. energy: 2.929 local terms energy: -126.390640 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -295.464073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.464073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.464073 (E_RNA) where: Base-Base interactions energy: -152.074 where: short stacking energy: -78.837 Base-Backbone interact. energy: 3.373 local terms energy: -146.763456 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -715.906645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.906645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.906645 (E_RNA) where: Base-Base interactions energy: -493.323 where: short stacking energy: -201.397 Base-Backbone interact. energy: -0.704 local terms energy: -221.879706 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -708.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.090163 (E_RNA) where: Base-Base interactions energy: -486.027 where: short stacking energy: -223.999 Base-Backbone interact. energy: -0.600 local terms energy: -221.463118 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -67.334 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -682.063833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.063833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.063833 (E_RNA) where: Base-Base interactions energy: -461.015 where: short stacking energy: -187.357 Base-Backbone interact. energy: -0.232 local terms energy: -220.817331 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -56.865 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -649.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.302694 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -196.638 Base-Backbone interact. energy: 1.327 local terms energy: -202.604132 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -689.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.822843 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -199.590 Base-Backbone interact. energy: -0.348 local terms energy: -209.069161 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -670.534789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.534789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.534789 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -196.564 Base-Backbone interact. energy: -0.023 local terms energy: -220.731410 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -535.772968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772968 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.491 local terms energy: -183.743292 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -482.636351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.636351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.636351 (E_RNA) where: Base-Base interactions energy: -320.275 where: short stacking energy: -141.812 Base-Backbone interact. energy: 1.387 local terms energy: -163.748207 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -396.869959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.869959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.869959 (E_RNA) where: Base-Base interactions energy: -260.037 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.330 local terms energy: -136.502839 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -286.228526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.228526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.228526 (E_RNA) where: Base-Base interactions energy: -149.034 where: short stacking energy: -66.259 Base-Backbone interact. energy: 4.383 local terms energy: -141.576783 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -719.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.576627 (E_RNA) where: Base-Base interactions energy: -508.564 where: short stacking energy: -215.903 Base-Backbone interact. energy: -0.554 local terms energy: -210.459113 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -715.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.322434 (E_RNA) where: Base-Base interactions energy: -498.181 where: short stacking energy: -209.821 Base-Backbone interact. energy: -1.035 local terms energy: -216.106693 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -677.921518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.921518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.921518 (E_RNA) where: Base-Base interactions energy: -462.475 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.780 local terms energy: -214.666537 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -675.592582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.592582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.592582 (E_RNA) where: Base-Base interactions energy: -474.635 where: short stacking energy: -198.898 Base-Backbone interact. energy: -1.108 local terms energy: -199.850050 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -59.730 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -676.041174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.041174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.041174 (E_RNA) where: Base-Base interactions energy: -467.449 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.732 local terms energy: -207.860807 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -657.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307337 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.215 local terms energy: -216.176756 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -512.325992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325992 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -153.821 Base-Backbone interact. energy: 0.441 local terms energy: -170.132883 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -35.425 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -462.634321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634321 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -134.101 Base-Backbone interact. energy: -0.021 local terms energy: -161.871233 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -29.534 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -399.880877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.880877 (E_RNA) where: Base-Base interactions energy: -241.544 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.773 local terms energy: -157.564051 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -28.258 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -261.870120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.870120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870120 (E_RNA) where: Base-Base interactions energy: -133.015 where: short stacking energy: -69.546 Base-Backbone interact. energy: -0.635 local terms energy: -128.220295 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -5.167 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -734.851265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851265 (E_RNA) where: Base-Base interactions energy: -501.156 where: short stacking energy: -223.527 Base-Backbone interact. energy: -1.702 local terms energy: -231.992717 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -718.007401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.007401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.007401 (E_RNA) where: Base-Base interactions energy: -491.004 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.492 local terms energy: -226.511251 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -699.218312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.218312 (E_RNA) where: Base-Base interactions energy: -484.015 where: short stacking energy: -200.902 Base-Backbone interact. energy: -0.893 local terms energy: -214.310349 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -60.988 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -676.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.909067 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -194.224 Base-Backbone interact. energy: -0.994 local terms energy: -209.592985 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -683.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.042034 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -200.826 Base-Backbone interact. energy: -0.609 local terms energy: -208.117523 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -57.801 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: 385 Temperature: 1.150000 Total energy: -646.593539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.593539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.593539 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -182.808 Base-Backbone interact. energy: -0.884 local terms energy: -196.349111 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.981 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -527.924002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924002 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.245 local terms energy: -169.422725 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -455.167346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167346 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.806 local terms energy: -161.453414 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -28.091 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -359.132591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.132591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.132591 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -111.823 Base-Backbone interact. energy: -1.121 local terms energy: -141.037954 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -268.959213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.959213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.959213 (E_RNA) where: Base-Base interactions energy: -144.189 where: short stacking energy: -73.597 Base-Backbone interact. energy: -2.373 local terms energy: -122.397763 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -735.002644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.002644 (E_RNA) where: Base-Base interactions energy: -496.744 where: short stacking energy: -224.956 Base-Backbone interact. energy: -1.007 local terms energy: -237.252367 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -67.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -718.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.125820 (E_RNA) where: Base-Base interactions energy: -489.759 where: short stacking energy: -213.044 Base-Backbone interact. energy: -0.636 local terms energy: -227.730548 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -677.647658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.647658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.647658 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -193.973 Base-Backbone interact. energy: -1.901 local terms energy: -214.415248 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -656.654288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.654288 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.978 local terms energy: -209.008332 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -654.819434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.819434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.819434 (E_RNA) where: Base-Base interactions energy: -452.545 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.074 local terms energy: -202.200689 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -647.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.213270 (E_RNA) where: Base-Base interactions energy: -455.310 where: short stacking energy: -192.561 Base-Backbone interact. energy: -1.232 local terms energy: -190.670860 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -59.037 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -552.275841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.275841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275841 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -158.882 Base-Backbone interact. energy: 2.146 local terms energy: -183.509316 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.009 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -461.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.578599 (E_RNA) where: Base-Base interactions energy: -295.727 where: short stacking energy: -148.399 Base-Backbone interact. energy: 1.203 local terms energy: -167.054542 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -369.446882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.446882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446882 (E_RNA) where: Base-Base interactions energy: -223.098 where: short stacking energy: -103.460 Base-Backbone interact. energy: 1.034 local terms energy: -147.383160 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -265.803289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.803289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.803289 (E_RNA) where: Base-Base interactions energy: -137.046 where: short stacking energy: -85.107 Base-Backbone interact. energy: -1.823 local terms energy: -126.934317 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -731.242664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.242664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.242664 (E_RNA) where: Base-Base interactions energy: -499.795 where: short stacking energy: -220.717 Base-Backbone interact. energy: -0.926 local terms energy: -230.522380 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -62.778 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -715.105058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.105058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.105058 (E_RNA) where: Base-Base interactions energy: -500.292 where: short stacking energy: -216.040 Base-Backbone interact. energy: -0.315 local terms energy: -214.497522 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -680.103194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.103194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.103194 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -198.045 Base-Backbone interact. energy: -0.704 local terms energy: -203.965690 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -686.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.838049 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -195.718 Base-Backbone interact. energy: -0.226 local terms energy: -219.380685 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -631.336063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.336063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.336063 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -185.930 Base-Backbone interact. energy: -2.695 local terms energy: -200.712100 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.775 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -645.520321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.520321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520321 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.424 local terms energy: -196.206546 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -544.074452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074452 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.076 local terms energy: -192.443854 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -45.656 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -446.586811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.586811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.586811 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.273 local terms energy: -151.427838 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -28.783 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: 387 Temperature: 1.300000 Total energy: -388.717228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.717228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717228 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.824 local terms energy: -139.242736 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -272.010768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010768 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -74.781 Base-Backbone interact. energy: -0.427 local terms energy: -134.451403 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -731.757623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.757623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.757623 (E_RNA) where: Base-Base interactions energy: -496.673 where: short stacking energy: -203.734 Base-Backbone interact. energy: -0.680 local terms energy: -234.404624 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -61.331 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -717.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.289838 (E_RNA) where: Base-Base interactions energy: -492.588 where: short stacking energy: -212.015 Base-Backbone interact. energy: -0.224 local terms energy: -224.477705 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -691.292350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.292350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.292350 (E_RNA) where: Base-Base interactions energy: -473.821 where: short stacking energy: -194.583 Base-Backbone interact. energy: -0.778 local terms energy: -216.692505 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -685.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.704747 (E_RNA) where: Base-Base interactions energy: -472.806 where: short stacking energy: -185.789 Base-Backbone interact. energy: 0.182 local terms energy: -213.080923 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -650.363110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.363110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.363110 (E_RNA) where: Base-Base interactions energy: -461.213 where: short stacking energy: -173.301 Base-Backbone interact. energy: 1.345 local terms energy: -190.494675 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -620.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475369 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -180.337 Base-Backbone interact. energy: 1.078 local terms energy: -192.021069 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -540.998142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.998142 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -160.722 Base-Backbone interact. energy: -1.205 local terms energy: -188.957411 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -440.244237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.244237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.244237 (E_RNA) where: Base-Base interactions energy: -287.049 where: short stacking energy: -116.632 Base-Backbone interact. energy: 1.753 local terms energy: -154.948938 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -403.450872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.450872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.450872 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.526 local terms energy: -145.710575 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -289.503547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.503547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.503547 (E_RNA) where: Base-Base interactions energy: -164.223 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.282 local terms energy: -124.998102 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.367 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -739.838034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.838034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.838034 (E_RNA) where: Base-Base interactions energy: -519.059 where: short stacking energy: -211.267 Base-Backbone interact. energy: -0.192 local terms energy: -220.586960 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -61.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -716.816306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.816306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.816306 (E_RNA) where: Base-Base interactions energy: -497.514 where: short stacking energy: -212.126 Base-Backbone interact. energy: -0.335 local terms energy: -218.966636 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -60.551 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -687.760268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.760268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.760268 (E_RNA) where: Base-Base interactions energy: -461.172 where: short stacking energy: -193.414 Base-Backbone interact. energy: -0.271 local terms energy: -226.316870 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -664.081042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.081042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.081042 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -210.935 Base-Backbone interact. energy: -0.261 local terms energy: -205.737977 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -61.012 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -659.067834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.067834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.067834 (E_RNA) where: Base-Base interactions energy: -464.130 where: short stacking energy: -181.948 Base-Backbone interact. energy: 0.138 local terms energy: -195.075211 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -646.030702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.030702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.030702 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.953 local terms energy: -206.884110 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -57.076 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -557.647001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647001 (E_RNA) where: Base-Base interactions energy: -364.240 where: short stacking energy: -160.657 Base-Backbone interact. energy: 0.451 local terms energy: -193.858424 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -40.651 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -430.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.220581 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -131.402 Base-Backbone interact. energy: -1.444 local terms energy: -159.886854 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -29.531 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -363.854221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.854221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.854221 (E_RNA) where: Base-Base interactions energy: -215.119 where: short stacking energy: -90.726 Base-Backbone interact. energy: 1.062 local terms energy: -149.796965 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -293.367567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.367567 (E_RNA) where: Base-Base interactions energy: -149.732 where: short stacking energy: -79.196 Base-Backbone interact. energy: 0.095 local terms energy: -143.730707 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -742.613735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.613735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.613735 (E_RNA) where: Base-Base interactions energy: -507.127 where: short stacking energy: -213.737 Base-Backbone interact. energy: 1.106 local terms energy: -236.592043 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -698.014889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.014889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.014889 (E_RNA) where: Base-Base interactions energy: -487.396 where: short stacking energy: -199.909 Base-Backbone interact. energy: -0.626 local terms energy: -209.992634 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -667.112167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.112167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.112167 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -191.275 Base-Backbone interact. energy: -1.251 local terms energy: -223.478359 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -655.949686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.949686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.949686 (E_RNA) where: Base-Base interactions energy: -451.464 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.092 local terms energy: -204.393495 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -650.728505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728505 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -171.061 Base-Backbone interact. energy: -1.063 local terms energy: -215.783422 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -55.531 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -644.642199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.642199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.642199 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -180.345 Base-Backbone interact. energy: 1.832 local terms energy: -204.648540 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -526.017255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.017255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017255 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -156.917 Base-Backbone interact. energy: 5.905 local terms energy: -174.178508 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -429.040936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.040936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.040936 (E_RNA) where: Base-Base interactions energy: -276.415 where: short stacking energy: -125.166 Base-Backbone interact. energy: 2.413 local terms energy: -155.038506 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -29.458 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -399.348645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.348645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.348645 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.475 local terms energy: -145.205397 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -294.897661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.897661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.897661 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -68.054 Base-Backbone interact. energy: -1.136 local terms energy: -138.529400 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -748.694647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.694647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.694647 (E_RNA) where: Base-Base interactions energy: -510.510 where: short stacking energy: -221.071 Base-Backbone interact. energy: -1.021 local terms energy: -237.163200 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -700.459995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.459995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.459995 (E_RNA) where: Base-Base interactions energy: -493.670 where: short stacking energy: -213.964 Base-Backbone interact. energy: -0.531 local terms energy: -206.259156 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -702.702872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.702872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.702872 (E_RNA) where: Base-Base interactions energy: -477.345 where: short stacking energy: -197.947 Base-Backbone interact. energy: -0.259 local terms energy: -225.099067 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -647.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.676085 (E_RNA) where: Base-Base interactions energy: -452.074 where: short stacking energy: -196.246 Base-Backbone interact. energy: 1.019 local terms energy: -196.620935 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -643.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.283917 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -186.005 Base-Backbone interact. energy: -0.279 local terms energy: -197.800282 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -617.084412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084412 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.465 local terms energy: -200.689999 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -50.576 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -521.902712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902712 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -158.347 Base-Backbone interact. energy: 1.762 local terms energy: -168.618625 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.455 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -410.623914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.623914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.623914 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -111.158 Base-Backbone interact. energy: -1.228 local terms energy: -154.350857 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -25.253 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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -415.073070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.073070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.073070 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.959 local terms energy: -160.250261 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -27.403 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -277.709436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.709436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.709436 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -70.893 Base-Backbone interact. energy: -1.679 local terms energy: -125.207164 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -753.025651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.025651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.025651 (E_RNA) where: Base-Base interactions energy: -514.317 where: short stacking energy: -214.197 Base-Backbone interact. energy: -1.063 local terms energy: -237.646070 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -67.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -701.403187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.403187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.403187 (E_RNA) where: Base-Base interactions energy: -479.346 where: short stacking energy: -201.796 Base-Backbone interact. energy: -0.687 local terms energy: -221.370562 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -56.935 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -722.039443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.039443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.039443 (E_RNA) where: Base-Base interactions energy: -509.322 where: short stacking energy: -204.971 Base-Backbone interact. energy: -1.762 local terms energy: -210.955108 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -644.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.271289 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.171 local terms energy: -202.539616 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -666.330994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.330994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.330994 (E_RNA) where: Base-Base interactions energy: -461.195 where: short stacking energy: -196.451 Base-Backbone interact. energy: -1.179 local terms energy: -203.957031 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -50.164 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -616.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.782949 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -182.015 Base-Backbone interact. energy: 1.156 local terms energy: -200.214173 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -550.592225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592225 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.516 local terms energy: -169.214340 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -34.659 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -401.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.533334 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.601 local terms energy: -146.771527 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -431.413378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.413378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.413378 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.946 local terms energy: -155.526610 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -26.034 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -246.854267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.854267 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -72.244 Base-Backbone interact. energy: -1.067 local terms energy: -113.168041 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -759.661492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.661492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.661492 (E_RNA) where: Base-Base interactions energy: -524.406 where: short stacking energy: -218.023 Base-Backbone interact. energy: 0.972 local terms energy: -236.227615 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -723.560997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.560997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.560997 (E_RNA) where: Base-Base interactions energy: -504.604 where: short stacking energy: -210.569 Base-Backbone interact. energy: 0.146 local terms energy: -219.102989 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -62.049 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -697.450880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.450880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.450880 (E_RNA) where: Base-Base interactions energy: -485.158 where: short stacking energy: -213.210 Base-Backbone interact. energy: -0.777 local terms energy: -211.515841 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -59.598 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -687.598088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.598088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.598088 (E_RNA) where: Base-Base interactions energy: -471.476 where: short stacking energy: -207.164 Base-Backbone interact. energy: -0.900 local terms energy: -215.222221 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -61.266 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -618.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.727003 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -181.222 Base-Backbone interact. energy: 0.836 local terms energy: -201.564482 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -618.617297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.617297 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -173.594 Base-Backbone interact. energy: 0.442 local terms energy: -194.302504 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -540.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942221 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.096 local terms energy: -196.002459 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -47.209 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: 393 Temperature: 1.250000 Total energy: -454.660275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.660275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.660275 (E_RNA) where: Base-Base interactions energy: -296.129 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.273 local terms energy: -158.258403 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -28.684 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: 393 Temperature: 1.300000 Total energy: -388.549635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.549635 (E_RNA) where: Base-Base interactions energy: -246.106 where: short stacking energy: -84.317 Base-Backbone interact. energy: -1.226 local terms energy: -141.217146 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -282.580456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580456 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -91.583 Base-Backbone interact. energy: -1.080 local terms energy: -121.870278 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -756.969335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.969335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.969335 (E_RNA) where: Base-Base interactions energy: -532.402 where: short stacking energy: -212.396 Base-Backbone interact. energy: -0.621 local terms energy: -223.945791 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -720.945977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.945977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.945977 (E_RNA) where: Base-Base interactions energy: -488.262 where: short stacking energy: -225.224 Base-Backbone interact. energy: -1.116 local terms energy: -231.568309 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -716.081070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.081070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.081070 (E_RNA) where: Base-Base interactions energy: -500.254 where: short stacking energy: -216.918 Base-Backbone interact. energy: 2.119 local terms energy: -217.945972 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -62.012 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -682.420070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.420070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.420070 (E_RNA) where: Base-Base interactions energy: -458.012 where: short stacking energy: -193.606 Base-Backbone interact. energy: -1.187 local terms energy: -223.221543 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -55.985 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -661.874702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.874702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.874702 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -191.836 Base-Backbone interact. energy: 2.039 local terms energy: -213.168268 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -608.616749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.616749 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -178.485 Base-Backbone interact. energy: -0.160 local terms energy: -194.066220 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -541.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891737 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.446 local terms energy: -181.738657 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -45.233 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -409.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.969594 (E_RNA) where: Base-Base interactions energy: -264.201 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.502 local terms energy: -145.266958 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -26.096 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -351.575329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.575329 (E_RNA) where: Base-Base interactions energy: -220.990 where: short stacking energy: -104.740 Base-Backbone interact. energy: 1.385 local terms energy: -131.970967 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -13.456 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -290.420222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.420222 (E_RNA) where: Base-Base interactions energy: -149.720 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.705 local terms energy: -139.994871 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -757.124446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.124446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.124446 (E_RNA) where: Base-Base interactions energy: -512.321 where: short stacking energy: -221.064 Base-Backbone interact. energy: 0.337 local terms energy: -245.139991 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -67.559 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -739.895215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.895215 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -219.126 Base-Backbone interact. energy: -0.662 local terms energy: -223.581251 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -62.359 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -709.232333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.232333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.232333 (E_RNA) where: Base-Base interactions energy: -497.655 where: short stacking energy: -224.849 Base-Backbone interact. energy: -0.024 local terms energy: -211.553327 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -65.223 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -685.390969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.390969 (E_RNA) where: Base-Base interactions energy: -470.057 where: short stacking energy: -206.958 Base-Backbone interact. energy: 0.079 local terms energy: -215.412443 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -57.742 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -641.745506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.745506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.745506 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -190.383 Base-Backbone interact. energy: 1.439 local terms energy: -198.928096 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -55.982 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -616.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.390637 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -166.285 Base-Backbone interact. energy: 1.055 local terms energy: -184.600708 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -536.596823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.596823 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -160.897 Base-Backbone interact. energy: 1.168 local terms energy: -172.859444 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -387.631490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631490 (E_RNA) where: Base-Base interactions energy: -253.845 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.268 local terms energy: -133.518351 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -9.893 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -396.972442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.972442 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.229 local terms energy: -133.748165 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -289.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.707862 (E_RNA) where: Base-Base interactions energy: -149.270 where: short stacking energy: -68.827 Base-Backbone interact. energy: -1.400 local terms energy: -139.038067 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -735.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382174 (E_RNA) where: Base-Base interactions energy: -503.220 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.453 local terms energy: -231.709219 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -731.727848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.727848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.727848 (E_RNA) where: Base-Base interactions energy: -509.288 where: short stacking energy: -225.642 Base-Backbone interact. energy: -0.777 local terms energy: -221.662913 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -675.291777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.291777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.291777 (E_RNA) where: Base-Base interactions energy: -464.141 where: short stacking energy: -192.652 Base-Backbone interact. energy: -0.538 local terms energy: -210.613665 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -698.427968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.427968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.427968 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -208.311 Base-Backbone interact. energy: -0.554 local terms energy: -219.093780 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -643.582306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.582306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582306 (E_RNA) where: Base-Base interactions energy: -453.819 where: short stacking energy: -189.381 Base-Backbone interact. energy: -1.758 local terms energy: -188.005225 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -618.125844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.125844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.125844 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.545 local terms energy: -178.534583 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -528.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272067 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -155.250 Base-Backbone interact. energy: -1.471 local terms energy: -177.583376 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.563 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -421.166591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166591 (E_RNA) where: Base-Base interactions energy: -259.200 where: short stacking energy: -120.924 Base-Backbone interact. energy: -1.203 local terms energy: -160.763775 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -393.611420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611420 (E_RNA) where: Base-Base interactions energy: -270.474 where: short stacking energy: -117.933 Base-Backbone interact. energy: 0.970 local terms energy: -124.107104 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -293.970730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.970730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.970730 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -85.451 Base-Backbone interact. energy: -1.306 local terms energy: -128.958275 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -737.290525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.290525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.290525 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -229.531 Base-Backbone interact. energy: -0.274 local terms energy: -236.992417 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -723.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.055197 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -209.344 Base-Backbone interact. energy: -1.524 local terms energy: -233.810411 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -66.132 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -679.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.472049 (E_RNA) where: Base-Base interactions energy: -472.984 where: short stacking energy: -208.345 Base-Backbone interact. energy: -0.538 local terms energy: -205.950025 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -690.196369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.196369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.196369 (E_RNA) where: Base-Base interactions energy: -466.761 where: short stacking energy: -203.827 Base-Backbone interact. energy: -0.529 local terms energy: -222.905948 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -653.318969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.318969 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -207.013 Base-Backbone interact. energy: -0.573 local terms energy: -203.446304 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -545.335167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.335167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335167 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.993 local terms energy: -188.163729 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.492 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: 397 Temperature: 1.200000 Total energy: -580.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138199 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.486 local terms energy: -181.202685 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.249 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -440.898823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898823 (E_RNA) where: Base-Base interactions energy: -286.667 where: short stacking energy: -121.345 Base-Backbone interact. energy: -1.065 local terms energy: -153.166544 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -397.445089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445089 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -110.189 Base-Backbone interact. energy: 2.105 local terms energy: -155.373591 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -17.494 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -275.319470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.319470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.319470 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -75.326 Base-Backbone interact. energy: 1.519 local terms energy: -130.063691 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -735.210496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.210496 (E_RNA) where: Base-Base interactions energy: -504.067 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.508 local terms energy: -230.635563 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -65.173 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -724.842491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.842491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.842491 (E_RNA) where: Base-Base interactions energy: -488.312 where: short stacking energy: -218.523 Base-Backbone interact. energy: -0.115 local terms energy: -236.415874 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -67.540 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -704.449275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.449275 (E_RNA) where: Base-Base interactions energy: -482.355 where: short stacking energy: -220.275 Base-Backbone interact. energy: 0.006 local terms energy: -222.100485 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -672.063114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.063114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.063114 (E_RNA) where: Base-Base interactions energy: -461.350 where: short stacking energy: -182.783 Base-Backbone interact. energy: -2.843 local terms energy: -207.870469 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -57.794 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -708.287952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.287952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.287952 (E_RNA) where: Base-Base interactions energy: -488.651 where: short stacking energy: -211.517 Base-Backbone interact. energy: -1.028 local terms energy: -218.608794 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -550.629671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629671 (E_RNA) where: Base-Base interactions energy: -352.710 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.356 local terms energy: -197.564508 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -486.449140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.449140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449140 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.264 local terms energy: -169.344741 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522163 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.401 local terms energy: -190.302400 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -393.560672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.560672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560672 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -114.631 Base-Backbone interact. energy: 3.027 local terms energy: -139.704429 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -296.386475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.386475 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.751 local terms energy: -138.133176 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -10.464 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -737.473214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.473214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.473214 (E_RNA) where: Base-Base interactions energy: -499.612 where: short stacking energy: -224.656 Base-Backbone interact. energy: -0.484 local terms energy: -237.377599 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -70.049 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -743.720458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.720458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.720458 (E_RNA) where: Base-Base interactions energy: -517.465 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.569 local terms energy: -225.687108 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -713.285031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285031 (E_RNA) where: Base-Base interactions energy: -490.187 where: short stacking energy: -204.314 Base-Backbone interact. energy: -0.973 local terms energy: -222.125165 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -60.011 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -667.495555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.495555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.495555 (E_RNA) where: Base-Base interactions energy: -459.545 where: short stacking energy: -187.851 Base-Backbone interact. energy: -0.439 local terms energy: -207.511519 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -55.952 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -646.645167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.645167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.645167 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.191 local terms energy: -195.274985 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -505.898994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.898994 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -150.271 Base-Backbone interact. energy: -1.288 local terms energy: -178.894105 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -34.853 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -520.674794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.674794 (E_RNA) where: Base-Base interactions energy: -344.484 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.188 local terms energy: -176.003446 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -552.358400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358400 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.199 local terms energy: -180.145499 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -390.888098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888098 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -134.613 Base-Backbone interact. energy: -1.151 local terms energy: -136.084253 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -288.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.864343 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.638 local terms energy: -136.871861 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -736.388684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.388684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.388684 (E_RNA) where: Base-Base interactions energy: -495.803 where: short stacking energy: -233.260 Base-Backbone interact. energy: -1.385 local terms energy: -239.200236 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -69.401 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -724.005346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.005346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.005346 (E_RNA) where: Base-Base interactions energy: -501.063 where: short stacking energy: -211.019 Base-Backbone interact. energy: -0.433 local terms energy: -222.509532 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -715.685208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.685208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.685208 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -215.232 Base-Backbone interact. energy: -0.446 local terms energy: -232.749047 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -663.671655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.671655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.671655 (E_RNA) where: Base-Base interactions energy: -459.202 where: short stacking energy: -188.144 Base-Backbone interact. energy: 0.523 local terms energy: -204.992330 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -650.131346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.131346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.131346 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -188.219 Base-Backbone interact. energy: -0.336 local terms energy: -209.229542 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -529.241508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.241508 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -151.041 Base-Backbone interact. energy: 0.670 local terms energy: -182.757827 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102502 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -152.175 Base-Backbone interact. energy: 0.233 local terms energy: -186.399597 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -505.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628436 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -142.585 Base-Backbone interact. energy: 0.063 local terms energy: -174.147319 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -372.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901651 (E_RNA) where: Base-Base interactions energy: -228.001 where: short stacking energy: -105.504 Base-Backbone interact. energy: 0.284 local terms energy: -145.184285 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.744 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -280.704630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704630 (E_RNA) where: Base-Base interactions energy: -157.482 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.792 local terms energy: -122.430351 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -734.817935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.817935 (E_RNA) where: Base-Base interactions energy: -498.758 where: short stacking energy: -230.055 Base-Backbone interact. energy: 2.403 local terms energy: -238.463233 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -64.269 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -732.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.459165 (E_RNA) where: Base-Base interactions energy: -499.184 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.345 local terms energy: -232.930353 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -694.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.433488 (E_RNA) where: Base-Base interactions energy: -479.703 where: short stacking energy: -201.342 Base-Backbone interact. energy: -0.006 local terms energy: -214.724232 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -674.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.970366 (E_RNA) where: Base-Base interactions energy: -453.859 where: short stacking energy: -199.571 Base-Backbone interact. energy: -1.516 local terms energy: -219.595600 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -662.860700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.860700 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.944 local terms energy: -210.279338 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -57.167 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -599.837581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837581 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.414 local terms energy: -190.086484 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -536.210369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210369 (E_RNA) where: Base-Base interactions energy: -350.454 where: short stacking energy: -146.592 Base-Backbone interact. energy: 0.243 local terms energy: -185.999458 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -41.355 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -514.332437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.332437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332437 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.408 local terms energy: -179.931137 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -340.869345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.869345 (E_RNA) where: Base-Base interactions energy: -210.197 where: short stacking energy: -88.838 Base-Backbone interact. energy: -1.337 local terms energy: -129.335620 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -269.258619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.258619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.258619 (E_RNA) where: Base-Base interactions energy: -136.756 where: short stacking energy: -75.571 Base-Backbone interact. energy: -1.323 local terms energy: -131.179634 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -729.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.281185 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -221.281 Base-Backbone interact. energy: 0.051 local terms energy: -219.641102 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -733.308077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.308077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.308077 (E_RNA) where: Base-Base interactions energy: -498.268 where: short stacking energy: -208.708 Base-Backbone interact. energy: 0.154 local terms energy: -235.194717 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -678.820413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.820413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.820413 (E_RNA) where: Base-Base interactions energy: -470.770 where: short stacking energy: -199.260 Base-Backbone interact. energy: 0.100 local terms energy: -208.150786 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -692.828383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.828383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.828383 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -196.518 Base-Backbone interact. energy: -0.282 local terms energy: -213.916316 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -59.945 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -666.350166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.350166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.350166 (E_RNA) where: Base-Base interactions energy: -466.300 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.004 local terms energy: -200.045661 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -56.968 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -572.094220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094220 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -173.910 Base-Backbone interact. energy: 0.531 local terms energy: -168.006907 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -530.611962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.611962 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.174 local terms energy: -158.504624 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.654 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -478.269869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269869 (E_RNA) where: Base-Base interactions energy: -300.539 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.622 local terms energy: -177.108935 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -302.807805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.807805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.807805 (E_RNA) where: Base-Base interactions energy: -164.086 where: short stacking energy: -90.820 Base-Backbone interact. energy: 0.104 local terms energy: -138.825282 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -14.241 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -288.371184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.371184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.371184 (E_RNA) where: Base-Base interactions energy: -148.871 where: short stacking energy: -72.488 Base-Backbone interact. energy: -2.231 local terms energy: -137.269094 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: 3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -729.945960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.945960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.945960 (E_RNA) where: Base-Base interactions energy: -507.112 where: short stacking energy: -221.022 Base-Backbone interact. energy: 0.648 local terms energy: -223.481892 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -727.109586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.109586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.109586 (E_RNA) where: Base-Base interactions energy: -505.371 where: short stacking energy: -219.156 Base-Backbone interact. energy: -0.021 local terms energy: -221.717444 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -63.368 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -668.551392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.551392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.551392 (E_RNA) where: Base-Base interactions energy: -451.889 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.820 local terms energy: -215.842005 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -58.586 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -685.915020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.915020 (E_RNA) where: Base-Base interactions energy: -465.245 where: short stacking energy: -199.155 Base-Backbone interact. energy: -0.321 local terms energy: -220.348489 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -697.964860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.964860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.964860 (E_RNA) where: Base-Base interactions energy: -464.337 where: short stacking energy: -202.176 Base-Backbone interact. energy: -0.055 local terms energy: -233.572402 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -529.401162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.401162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.401162 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.328 local terms energy: -175.590866 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -41.144 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -569.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438765 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.176 local terms energy: -182.944074 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -493.871143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871143 (E_RNA) where: Base-Base interactions energy: -323.236 where: short stacking energy: -138.970 Base-Backbone interact. energy: -1.528 local terms energy: -169.106754 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -295.490275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.490275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.490275 (E_RNA) where: Base-Base interactions energy: -164.108 where: short stacking energy: -93.217 Base-Backbone interact. energy: 1.708 local terms energy: -133.089801 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -278.358124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.358124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358124 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.709 local terms energy: -126.887928 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.026 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -724.715937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.715937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.715937 (E_RNA) where: Base-Base interactions energy: -494.111 where: short stacking energy: -211.839 Base-Backbone interact. energy: -0.035 local terms energy: -230.569474 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -725.589665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.589665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.589665 (E_RNA) where: Base-Base interactions energy: -500.470 where: short stacking energy: -217.180 Base-Backbone interact. energy: -0.008 local terms energy: -225.112119 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -674.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.568473 (E_RNA) where: Base-Base interactions energy: -470.182 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.453 local terms energy: -203.933360 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -691.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.174439 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -207.792 Base-Backbone interact. energy: -1.549 local terms energy: -217.221186 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -671.704094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.704094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.704094 (E_RNA) where: Base-Base interactions energy: -460.862 where: short stacking energy: -190.425 Base-Backbone interact. energy: 0.787 local terms energy: -211.628634 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -507.527750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.527750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.527750 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -133.263 Base-Backbone interact. energy: 0.032 local terms energy: -181.738381 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -524.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268036 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.545 local terms energy: -179.454113 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -37.216 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -553.831499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831499 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.333 local terms energy: -177.172627 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -293.939253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.939253 (E_RNA) where: Base-Base interactions energy: -158.341 where: short stacking energy: -84.845 Base-Backbone interact. energy: -1.189 local terms energy: -134.409654 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -299.439667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.439667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.439667 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.420 local terms energy: -140.951103 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -732.980218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.980218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.980218 (E_RNA) where: Base-Base interactions energy: -504.582 where: short stacking energy: -218.254 Base-Backbone interact. energy: -0.161 local terms energy: -228.237348 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -62.380 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -725.004918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.004918 (E_RNA) where: Base-Base interactions energy: -492.905 where: short stacking energy: -212.601 Base-Backbone interact. energy: 0.187 local terms energy: -232.286990 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -687.262531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.262531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.262531 (E_RNA) where: Base-Base interactions energy: -471.415 where: short stacking energy: -194.019 Base-Backbone interact. energy: 0.619 local terms energy: -216.465966 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -694.712425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.712425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.712425 (E_RNA) where: Base-Base interactions energy: -476.515 where: short stacking energy: -208.361 Base-Backbone interact. energy: -0.177 local terms energy: -218.020997 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -673.443965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.443965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.443965 (E_RNA) where: Base-Base interactions energy: -457.844 where: short stacking energy: -192.331 Base-Backbone interact. energy: -0.136 local terms energy: -215.464010 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -522.571576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.571576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571576 (E_RNA) where: Base-Base interactions energy: -353.690 where: short stacking energy: -168.665 Base-Backbone interact. energy: 1.231 local terms energy: -170.112760 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -36.766 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -541.238753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.238753 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.126 local terms energy: -172.569451 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -322.543234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.543234 (E_RNA) where: Base-Base interactions energy: -170.422 where: short stacking energy: -97.222 Base-Backbone interact. energy: -1.585 local terms energy: -150.536102 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -481.768380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.768380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.768380 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.583 local terms energy: -180.152995 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -33.316 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -286.220783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.220783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.220783 (E_RNA) where: Base-Base interactions energy: -155.509 where: short stacking energy: -70.563 Base-Backbone interact. energy: -1.666 local terms energy: -129.046312 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -740.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.698126 (E_RNA) where: Base-Base interactions energy: -497.362 where: short stacking energy: -222.975 Base-Backbone interact. energy: -0.310 local terms energy: -243.026390 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -65.040 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -737.922712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.922712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.922712 (E_RNA) where: Base-Base interactions energy: -502.855 where: short stacking energy: -209.975 Base-Backbone interact. energy: -0.711 local terms energy: -234.357450 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -712.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.929728 (E_RNA) where: Base-Base interactions energy: -504.311 where: short stacking energy: -201.127 Base-Backbone interact. energy: -0.649 local terms energy: -207.969388 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -691.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.470933 (E_RNA) where: Base-Base interactions energy: -479.030 where: short stacking energy: -191.555 Base-Backbone interact. energy: -1.169 local terms energy: -211.271840 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -56.163 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -681.199950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.199950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.199950 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -211.000 Base-Backbone interact. energy: -0.407 local terms energy: -213.818439 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -58.587 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -521.045511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.045511 (E_RNA) where: Base-Base interactions energy: -339.683 where: short stacking energy: -148.455 Base-Backbone interact. energy: -1.021 local terms energy: -180.340878 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -536.213862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.213862 (E_RNA) where: Base-Base interactions energy: -363.971 where: short stacking energy: -165.034 Base-Backbone interact. energy: -1.185 local terms energy: -171.057400 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -329.476645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.476645 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -102.412 Base-Backbone interact. energy: 1.617 local terms energy: -153.990527 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -464.375439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375439 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -144.397 Base-Backbone interact. energy: 0.528 local terms energy: -151.498970 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -33.498 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -302.359626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.359626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.359626 (E_RNA) where: Base-Base interactions energy: -169.772 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.544 local terms energy: -132.044118 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -728.089761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.089761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.089761 (E_RNA) where: Base-Base interactions energy: -498.491 where: short stacking energy: -223.168 Base-Backbone interact. energy: -0.788 local terms energy: -228.811037 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -754.710964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.710964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.710964 (E_RNA) where: Base-Base interactions energy: -525.322 where: short stacking energy: -227.082 Base-Backbone interact. energy: -0.782 local terms energy: -228.606728 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -694.731546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.731546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.731546 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -202.187 Base-Backbone interact. energy: -1.552 local terms energy: -211.913994 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -65.011 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: 407 Temperature: 1.050000 Total energy: -695.397599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.397599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397599 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -198.545 Base-Backbone interact. energy: -0.422 local terms energy: -206.365104 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -655.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.700818 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -204.900 Base-Backbone interact. energy: -1.620 local terms energy: -196.851754 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -553.061371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061371 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -146.108 Base-Backbone interact. energy: 1.032 local terms energy: -197.651391 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -487.457678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.457678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457678 (E_RNA) where: Base-Base interactions energy: -322.639 where: short stacking energy: -136.880 Base-Backbone interact. energy: 1.708 local terms energy: -166.526448 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -488.843923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.843923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843923 (E_RNA) where: Base-Base interactions energy: -339.521 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.518 local terms energy: -148.805184 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -325.354724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.354724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.354724 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -98.020 Base-Backbone interact. energy: -1.629 local terms energy: -150.406823 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -19.758 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -307.569060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.569060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569060 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.678 local terms energy: -143.201661 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -740.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.306783 (E_RNA) where: Base-Base interactions energy: -508.614 where: short stacking energy: -219.469 Base-Backbone interact. energy: -0.507 local terms energy: -231.185971 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -63.355 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -713.161387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.161387 (E_RNA) where: Base-Base interactions energy: -492.583 where: short stacking energy: -225.781 Base-Backbone interact. energy: -0.349 local terms energy: -220.229754 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -63.922 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -728.084810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.084810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.084810 (E_RNA) where: Base-Base interactions energy: -504.077 where: short stacking energy: -212.314 Base-Backbone interact. energy: -2.592 local terms energy: -221.416047 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -672.648272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.648272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.648272 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -190.872 Base-Backbone interact. energy: -0.200 local terms energy: -212.039370 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -54.281 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -642.024123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.024123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.024123 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -182.982 Base-Backbone interact. energy: -1.215 local terms energy: -201.575551 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -547.419356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.419356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419356 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.200 local terms energy: -189.149335 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -46.213 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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -507.313693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.313693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.313693 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.709 local terms energy: -190.084388 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -30.572 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -483.802962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.802962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802962 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -139.876 Base-Backbone interact. energy: 0.656 local terms energy: -166.640541 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -305.341229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.341229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341229 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -84.875 Base-Backbone interact. energy: 0.506 local terms energy: -145.800469 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -283.785354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.785354 (E_RNA) where: Base-Base interactions energy: -158.479 where: short stacking energy: -86.311 Base-Backbone interact. energy: 5.133 local terms energy: -130.439325 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -26.635 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -747.833489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.833489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.833489 (E_RNA) where: Base-Base interactions energy: -519.002 where: short stacking energy: -232.757 Base-Backbone interact. energy: -0.234 local terms energy: -228.597602 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -70.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -737.292623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.292623 (E_RNA) where: Base-Base interactions energy: -511.929 where: short stacking energy: -218.246 Base-Backbone interact. energy: -1.011 local terms energy: -224.352495 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -67.417 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: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -726.211646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.211646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.211646 (E_RNA) where: Base-Base interactions energy: -487.866 where: short stacking energy: -228.311 Base-Backbone interact. energy: -0.215 local terms energy: -238.130742 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -650.346072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.346072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.346072 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.660 local terms energy: -206.254914 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -54.658 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -646.170598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.170598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170598 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -183.401 Base-Backbone interact. energy: -0.927 local terms energy: -209.520650 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -554.842750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842750 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.955 local terms energy: -186.019604 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -510.901795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901795 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.512 local terms energy: -167.831396 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -512.835296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835296 (E_RNA) where: Base-Base interactions energy: -339.572 where: short stacking energy: -142.691 Base-Backbone interact. energy: -1.084 local terms energy: -172.179169 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -320.618031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618031 (E_RNA) where: Base-Base interactions energy: -180.990 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.919 local terms energy: -138.708789 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -264.163457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.163457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.163457 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -72.362 Base-Backbone interact. energy: -1.558 local terms energy: -124.797152 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -739.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.353840 (E_RNA) where: Base-Base interactions energy: -493.581 where: short stacking energy: -217.437 Base-Backbone interact. energy: -0.560 local terms energy: -245.212408 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -68.713 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: 410 Temperature: 0.950000 Total energy: -734.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.597223 (E_RNA) where: Base-Base interactions energy: -511.383 where: short stacking energy: -220.826 Base-Backbone interact. energy: 0.716 local terms energy: -223.929477 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -713.303205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.303205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.303205 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -212.896 Base-Backbone interact. energy: -1.902 local terms energy: -220.594799 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -65.409 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -656.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.396376 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.596 local terms energy: -219.229945 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -52.459 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -652.157318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.157318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.157318 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.320 local terms energy: -210.497223 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -55.011 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -557.788315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788315 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.987 local terms energy: -187.210492 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.369 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -503.556867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556867 (E_RNA) where: Base-Base interactions energy: -337.848 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.961 local terms energy: -164.747483 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -483.397738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.397738 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.442 local terms energy: -166.751864 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -306.743294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.743294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.743294 (E_RNA) where: Base-Base interactions energy: -147.079 where: short stacking energy: -82.362 Base-Backbone interact. energy: 0.671 local terms energy: -160.335993 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -319.392575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.392575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.392575 (E_RNA) where: Base-Base interactions energy: -168.093 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.318 local terms energy: -150.981572 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -12.579 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -735.802878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.802878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.802878 (E_RNA) where: Base-Base interactions energy: -505.453 where: short stacking energy: -228.431 Base-Backbone interact. energy: -1.008 local terms energy: -229.341691 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -724.958780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.958780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958780 (E_RNA) where: Base-Base interactions energy: -495.840 where: short stacking energy: -216.324 Base-Backbone interact. energy: -0.463 local terms energy: -228.654925 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -685.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.584154 (E_RNA) where: Base-Base interactions energy: -467.100 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.029 local terms energy: -218.454317 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -665.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.064405 (E_RNA) where: Base-Base interactions energy: -454.808 where: short stacking energy: -190.195 Base-Backbone interact. energy: -1.126 local terms energy: -209.130786 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -631.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.180042 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.941 local terms energy: -195.126741 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -556.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530374 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -164.579 Base-Backbone interact. energy: -1.662 local terms energy: -191.786871 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -549.514329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.514329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514329 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -150.591 Base-Backbone interact. energy: 0.981 local terms energy: -186.672974 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -520.739261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.739261 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -136.666 Base-Backbone interact. energy: -1.627 local terms energy: -162.033571 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -343.480744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.480744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480744 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -91.760 Base-Backbone interact. energy: 1.858 local terms energy: -139.911020 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -291.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.282717 (E_RNA) where: Base-Base interactions energy: -152.338 where: short stacking energy: -81.336 Base-Backbone interact. energy: 1.186 local terms energy: -140.130947 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -741.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.791709 (E_RNA) where: Base-Base interactions energy: -517.165 where: short stacking energy: -225.373 Base-Backbone interact. energy: -0.490 local terms energy: -224.136109 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -716.437278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.437278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.437278 (E_RNA) where: Base-Base interactions energy: -482.285 where: short stacking energy: -213.267 Base-Backbone interact. energy: -2.064 local terms energy: -232.088365 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -689.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.103440 (E_RNA) where: Base-Base interactions energy: -490.109 where: short stacking energy: -208.905 Base-Backbone interact. energy: -0.030 local terms energy: -198.964858 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -635.318079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.318079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.318079 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.483 local terms energy: -191.317068 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -651.363218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.363218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.363218 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -185.436 Base-Backbone interact. energy: -1.551 local terms energy: -200.216142 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -56.727 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -543.737561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737561 (E_RNA) where: Base-Base interactions energy: -353.104 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.366 local terms energy: -190.267518 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -43.526 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -538.130564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130564 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.508 local terms energy: -198.767487 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -39.721 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -472.937935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.937935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.937935 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.814 local terms energy: -145.967549 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -29.016 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -306.845268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.845268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.845268 (E_RNA) where: Base-Base interactions energy: -166.726 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.519 local terms energy: -139.599757 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -16.191 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -329.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757809 (E_RNA) where: Base-Base interactions energy: -216.698 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.750 local terms energy: -112.310331 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -7.770 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -744.726306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.726306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.726306 (E_RNA) where: Base-Base interactions energy: -515.856 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.117 local terms energy: -228.753738 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -60.392 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -734.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.755955 (E_RNA) where: Base-Base interactions energy: -499.314 where: short stacking energy: -213.062 Base-Backbone interact. energy: -0.477 local terms energy: -234.965353 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -702.435285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.435285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.435285 (E_RNA) where: Base-Base interactions energy: -469.675 where: short stacking energy: -195.472 Base-Backbone interact. energy: -1.157 local terms energy: -231.603330 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -683.828674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.828674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.828674 (E_RNA) where: Base-Base interactions energy: -455.021 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.005 local terms energy: -228.802363 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -637.029103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.029103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.029103 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -179.350 Base-Backbone interact. energy: 2.166 local terms energy: -201.098954 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -56.708 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -539.494317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.494317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494317 (E_RNA) where: Base-Base interactions energy: -353.421 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.868 local terms energy: -185.205460 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.588 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -530.250052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.250052 (E_RNA) where: Base-Base interactions energy: -347.766 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.152 local terms energy: -182.332150 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -32.419 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: 413 Temperature: 1.250000 Total energy: -481.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386491 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.296 local terms energy: -165.920457 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -24.794 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -308.086665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.086665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.086665 (E_RNA) where: Base-Base interactions energy: -178.816 where: short stacking energy: -91.038 Base-Backbone interact. energy: 1.569 local terms energy: -130.840371 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -334.183865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.183865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.183865 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.188 local terms energy: -157.337902 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -15.670 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -758.923606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.923606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.923606 (E_RNA) where: Base-Base interactions energy: -530.444 where: short stacking energy: -224.435 Base-Backbone interact. energy: -1.587 local terms energy: -226.892661 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -730.187113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.187113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.187113 (E_RNA) where: Base-Base interactions energy: -508.816 where: short stacking energy: -225.428 Base-Backbone interact. energy: -0.993 local terms energy: -220.378126 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -62.907 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -691.161841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.161841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.161841 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -206.831 Base-Backbone interact. energy: 0.332 local terms energy: -212.801537 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -652.480465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.480465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.480465 (E_RNA) where: Base-Base interactions energy: -456.163 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.481 local terms energy: -195.837073 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -561.051502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051502 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.577 local terms energy: -188.607479 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -44.825 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -608.370011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.370011 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.972 local terms energy: -200.193783 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -554.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575909 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -163.281 Base-Backbone interact. energy: 0.149 local terms energy: -182.754274 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -542.107483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107483 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.340 local terms energy: -173.807300 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -315.987116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.987116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.987116 (E_RNA) where: Base-Base interactions energy: -177.491 where: short stacking energy: -86.445 Base-Backbone interact. energy: -1.152 local terms energy: -137.344039 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.966 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -323.192426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.192426 (E_RNA) where: Base-Base interactions energy: -194.024 where: short stacking energy: -90.751 Base-Backbone interact. energy: 0.905 local terms energy: -130.073396 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -746.661355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.661355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.661355 (E_RNA) where: Base-Base interactions energy: -529.140 where: short stacking energy: -216.179 Base-Backbone interact. energy: 0.300 local terms energy: -217.820562 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -732.361788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.361788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.361788 (E_RNA) where: Base-Base interactions energy: -505.962 where: short stacking energy: -226.640 Base-Backbone interact. energy: -1.436 local terms energy: -224.963356 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -681.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679557 (E_RNA) where: Base-Base interactions energy: -460.899 where: short stacking energy: -198.993 Base-Backbone interact. energy: -0.093 local terms energy: -220.687420 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -677.249019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.249019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.249019 (E_RNA) where: Base-Base interactions energy: -464.582 where: short stacking energy: -188.033 Base-Backbone interact. energy: -0.300 local terms energy: -212.366449 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.138612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138612 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -187.560 Base-Backbone interact. energy: -0.167 local terms energy: -209.574106 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -630.821857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.821857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.821857 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -179.289 Base-Backbone interact. energy: -0.911 local terms energy: -194.320018 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -544.443206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443206 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -158.259 Base-Backbone interact. energy: -1.937 local terms energy: -177.115629 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.656960 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.809 local terms energy: -162.715544 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -319.043630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.043630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043630 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -89.165 Base-Backbone interact. energy: 2.936 local terms energy: -137.688960 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -13.108 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: 415 Temperature: 1.350000 Total energy: -318.078987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078987 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -72.842 Base-Backbone interact. energy: -1.628 local terms energy: -123.013912 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -784.026837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.026837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.026837 (E_RNA) where: Base-Base interactions energy: -538.430 where: short stacking energy: -232.228 Base-Backbone interact. energy: -1.610 local terms energy: -243.986013 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -733.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.406190 (E_RNA) where: Base-Base interactions energy: -504.160 where: short stacking energy: -205.865 Base-Backbone interact. energy: -0.451 local terms energy: -228.794418 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -61.151 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: 416 Temperature: 1.000000 Total energy: -710.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.476145 (E_RNA) where: Base-Base interactions energy: -473.095 where: short stacking energy: -207.834 Base-Backbone interact. energy: -1.010 local terms energy: -236.371599 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -669.924289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.924289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.924289 (E_RNA) where: Base-Base interactions energy: -464.125 where: short stacking energy: -185.035 Base-Backbone interact. energy: 0.139 local terms energy: -205.938630 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -56.518 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -660.935406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.935406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.935406 (E_RNA) where: Base-Base interactions energy: -456.375 where: short stacking energy: -183.409 Base-Backbone interact. energy: -0.660 local terms energy: -203.899952 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -53.010 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -546.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691975 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.073 local terms energy: -182.289467 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -580.923521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923521 (E_RNA) where: Base-Base interactions energy: -404.492 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.251 local terms energy: -176.180697 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -551.678165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678165 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.296 local terms energy: -163.064816 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -340.919788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.919788 (E_RNA) where: Base-Base interactions energy: -203.107 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.786 local terms energy: -137.026751 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -14.945 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: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -282.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677103 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -81.128 Base-Backbone interact. energy: 3.826 local terms energy: -132.035602 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -2.813 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -743.212764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.212764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.212764 (E_RNA) where: Base-Base interactions energy: -518.317 where: short stacking energy: -217.704 Base-Backbone interact. energy: -0.912 local terms energy: -223.983323 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -729.806065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.806065 (E_RNA) where: Base-Base interactions energy: -511.378 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.212 local terms energy: -218.215264 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -712.183134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.183134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.183134 (E_RNA) where: Base-Base interactions energy: -495.330 where: short stacking energy: -214.165 Base-Backbone interact. energy: -2.816 local terms energy: -214.037484 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -62.548 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: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -655.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.705183 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -180.295 Base-Backbone interact. energy: -1.695 local terms energy: -200.338864 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -51.770 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -659.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476236 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -191.563 Base-Backbone interact. energy: 1.338 local terms energy: -210.307839 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -63.898 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -575.995846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995846 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.370 local terms energy: -169.609009 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -492.479078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479078 (E_RNA) where: Base-Base interactions energy: -328.552 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.393 local terms energy: -163.534858 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -28.860 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -492.944821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.944821 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -135.780 Base-Backbone interact. energy: -1.494 local terms energy: -160.937220 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -36.889 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -351.405220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.405220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405220 (E_RNA) where: Base-Base interactions energy: -202.855 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.533 local terms energy: -148.017794 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -259.931261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.931261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.931261 (E_RNA) where: Base-Base interactions energy: -151.807 where: short stacking energy: -94.499 Base-Backbone interact. energy: 0.218 local terms energy: -108.342600 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -3.939 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -742.173274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.173274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.173274 (E_RNA) where: Base-Base interactions energy: -525.825 where: short stacking energy: -225.036 Base-Backbone interact. energy: -1.086 local terms energy: -215.261898 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -63.551 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -741.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.393088 (E_RNA) where: Base-Base interactions energy: -514.376 where: short stacking energy: -211.658 Base-Backbone interact. energy: -0.110 local terms energy: -226.906913 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -62.851 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -680.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.266939 (E_RNA) where: Base-Base interactions energy: -465.348 where: short stacking energy: -198.810 Base-Backbone interact. energy: -0.583 local terms energy: -214.335988 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -690.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.590107 (E_RNA) where: Base-Base interactions energy: -484.676 where: short stacking energy: -206.483 Base-Backbone interact. energy: 1.762 local terms energy: -207.676286 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -669.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.302247 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -197.946 Base-Backbone interact. energy: -0.495 local terms energy: -218.127735 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -592.548140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548140 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.302 local terms energy: -178.068489 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -523.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709167 (E_RNA) where: Base-Base interactions energy: -340.464 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.443 local terms energy: -182.802263 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -482.322555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.322555 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.542 local terms energy: -167.015238 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -290.565638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.565638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.565638 (E_RNA) where: Base-Base interactions energy: -163.937 where: short stacking energy: -97.610 Base-Backbone interact. energy: 0.758 local terms energy: -127.386744 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -1.812 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -327.054058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.054058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.054058 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.125 local terms energy: -131.644212 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -16.859 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -736.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.508814 (E_RNA) where: Base-Base interactions energy: -506.737 where: short stacking energy: -217.955 Base-Backbone interact. energy: -0.535 local terms energy: -229.236608 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -65.044 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -728.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.215207 (E_RNA) where: Base-Base interactions energy: -495.740 where: short stacking energy: -219.553 Base-Backbone interact. energy: 0.886 local terms energy: -233.361889 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -699.424554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.424554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.424554 (E_RNA) where: Base-Base interactions energy: -478.622 where: short stacking energy: -203.424 Base-Backbone interact. energy: -1.427 local terms energy: -219.375920 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -684.177449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.177449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.177449 (E_RNA) where: Base-Base interactions energy: -462.094 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.953 local terms energy: -221.130622 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -60.329 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -664.630330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.630330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.630330 (E_RNA) where: Base-Base interactions energy: -457.342 where: short stacking energy: -201.065 Base-Backbone interact. energy: -0.624 local terms energy: -206.664456 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.699876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699876 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -163.680 Base-Backbone interact. energy: 0.609 local terms energy: -188.180693 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -502.977791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977791 (E_RNA) where: Base-Base interactions energy: -340.857 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.604 local terms energy: -161.517293 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -472.975261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.975261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975261 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -136.272 Base-Backbone interact. energy: 0.536 local terms energy: -174.935396 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -271.918313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.918313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.918313 (E_RNA) where: Base-Base interactions energy: -133.416 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.964 local terms energy: -137.537426 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -292.365828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365828 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -81.626 Base-Backbone interact. energy: 0.073 local terms energy: -135.598680 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -725.217414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.217414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.217414 (E_RNA) where: Base-Base interactions energy: -492.000 where: short stacking energy: -210.906 Base-Backbone interact. energy: -0.471 local terms energy: -232.746212 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -62.777 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -734.154956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154956 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -217.822 Base-Backbone interact. energy: -2.112 local terms energy: -240.529199 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -68.431 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: 420 Temperature: 1.000000 Total energy: -687.659106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.659106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.659106 (E_RNA) where: Base-Base interactions energy: -493.149 where: short stacking energy: -206.476 Base-Backbone interact. energy: -0.228 local terms energy: -194.281943 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -671.808501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.808501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.808501 (E_RNA) where: Base-Base interactions energy: -461.018 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.975 local terms energy: -209.815240 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -676.220575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.220575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.220575 (E_RNA) where: Base-Base interactions energy: -460.040 where: short stacking energy: -203.087 Base-Backbone interact. energy: -1.066 local terms energy: -215.114414 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -62.495 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -595.492931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492931 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.189 local terms energy: -180.734709 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -519.183432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.183432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183432 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.098 local terms energy: -174.951165 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -463.069491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.069491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069491 (E_RNA) where: Base-Base interactions energy: -297.362 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.106 local terms energy: -165.600885 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -31.849 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -281.187746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.187746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.187746 (E_RNA) where: Base-Base interactions energy: -146.696 where: short stacking energy: -68.359 Base-Backbone interact. energy: -0.695 local terms energy: -133.797410 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -270.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697938 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.406 local terms energy: -125.587105 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -736.808205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.808205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.808205 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -225.664 Base-Backbone interact. energy: -0.405 local terms energy: -230.108223 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -714.735993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.735993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.735993 (E_RNA) where: Base-Base interactions energy: -484.228 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.744 local terms energy: -228.764474 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -57.693 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -699.542970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.542970 (E_RNA) where: Base-Base interactions energy: -484.757 where: short stacking energy: -205.628 Base-Backbone interact. energy: -0.667 local terms energy: -214.118913 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -677.444693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.444693 (E_RNA) where: Base-Base interactions energy: -458.496 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.197 local terms energy: -218.751532 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -61.828 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -661.389979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.389979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.389979 (E_RNA) where: Base-Base interactions energy: -453.334 where: short stacking energy: -191.333 Base-Backbone interact. energy: 2.431 local terms energy: -210.486961 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -605.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861915 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -168.360 Base-Backbone interact. energy: -1.482 local terms energy: -182.107427 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -43.959 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -532.955357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.955357 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.439 local terms energy: -166.005947 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -36.367 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -486.189516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.189516 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.193 local terms energy: -166.562979 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -33.320 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -272.131861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.131861 (E_RNA) where: Base-Base interactions energy: -134.056 where: short stacking energy: -83.371 Base-Backbone interact. energy: -1.127 local terms energy: -136.949248 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -260.365621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.365621 (E_RNA) where: Base-Base interactions energy: -142.666 where: short stacking energy: -81.388 Base-Backbone interact. energy: 1.637 local terms energy: -119.337183 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: 3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -718.690831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.690831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.690831 (E_RNA) where: Base-Base interactions energy: -490.174 where: short stacking energy: -205.384 Base-Backbone interact. energy: 1.730 local terms energy: -230.246647 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -737.365795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.365795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.365795 (E_RNA) where: Base-Base interactions energy: -497.823 where: short stacking energy: -216.731 Base-Backbone interact. energy: -0.033 local terms energy: -239.510442 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -59.808 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -697.093724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.093724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.093724 (E_RNA) where: Base-Base interactions energy: -476.013 where: short stacking energy: -213.779 Base-Backbone interact. energy: -1.072 local terms energy: -220.009481 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -660.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.087282 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -181.695 Base-Backbone interact. energy: -0.242 local terms energy: -204.161275 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -56.611 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -659.784122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.784122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.784122 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -194.378 Base-Backbone interact. energy: -0.844 local terms energy: -222.574378 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -61.512 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -601.095806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095806 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.824 local terms energy: -180.119261 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -556.640204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640204 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.298 local terms energy: -186.394224 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -477.467786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.467786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.467786 (E_RNA) where: Base-Base interactions energy: -306.359 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.598 local terms energy: -170.510922 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -302.238709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.238709 (E_RNA) where: Base-Base interactions energy: -160.180 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.684 local terms energy: -141.375067 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -310.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.771204 (E_RNA) where: Base-Base interactions energy: -176.535 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.010 local terms energy: -134.225455 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -738.358841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.358841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.358841 (E_RNA) where: Base-Base interactions energy: -519.828 where: short stacking energy: -219.502 Base-Backbone interact. energy: 0.082 local terms energy: -218.613760 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -718.298177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.298177 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -205.752 Base-Backbone interact. energy: -2.537 local terms energy: -217.724453 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -694.841141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.841141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.841141 (E_RNA) where: Base-Base interactions energy: -482.938 where: short stacking energy: -204.334 Base-Backbone interact. energy: 1.065 local terms energy: -212.968035 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -58.284 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -673.001182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.001182 (E_RNA) where: Base-Base interactions energy: -474.048 where: short stacking energy: -211.268 Base-Backbone interact. energy: 0.456 local terms energy: -199.409880 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -677.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.229515 (E_RNA) where: Base-Base interactions energy: -461.874 where: short stacking energy: -180.927 Base-Backbone interact. energy: -0.013 local terms energy: -215.343323 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -555.517784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517784 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -161.273 Base-Backbone interact. energy: 0.615 local terms energy: -171.958169 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -591.740445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740445 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.422 local terms energy: -175.509040 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -459.722978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.722978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.722978 (E_RNA) where: Base-Base interactions energy: -294.197 where: short stacking energy: -122.203 Base-Backbone interact. energy: 1.132 local terms energy: -166.657825 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -31.711 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -298.324461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.324461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.324461 (E_RNA) where: Base-Base interactions energy: -161.466 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.534 local terms energy: -136.324534 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -277.946255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.946255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946255 (E_RNA) where: Base-Base interactions energy: -149.478 where: short stacking energy: -84.085 Base-Backbone interact. energy: 1.683 local terms energy: -130.150434 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -13.875 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -738.348992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.348992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.348992 (E_RNA) where: Base-Base interactions energy: -510.315 where: short stacking energy: -216.793 Base-Backbone interact. energy: -2.313 local terms energy: -225.721805 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -712.822554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.822554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.822554 (E_RNA) where: Base-Base interactions energy: -487.075 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.815 local terms energy: -224.932558 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -667.092637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.092637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.092637 (E_RNA) where: Base-Base interactions energy: -462.428 where: short stacking energy: -202.564 Base-Backbone interact. energy: -0.513 local terms energy: -204.151823 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -686.382858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.382858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.382858 (E_RNA) where: Base-Base interactions energy: -480.578 where: short stacking energy: -193.651 Base-Backbone interact. energy: -0.373 local terms energy: -205.431621 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -662.474467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.474467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.474467 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -195.996 Base-Backbone interact. energy: -1.026 local terms energy: -206.552747 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -58.260 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -542.529349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529349 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.423 local terms energy: -192.782445 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -581.946387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.946387 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.515 local terms energy: -176.743872 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -488.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.645818 (E_RNA) where: Base-Base interactions energy: -333.773 where: short stacking energy: -136.226 Base-Backbone interact. energy: 1.177 local terms energy: -156.049640 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -308.258821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.258821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.258821 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -104.797 Base-Backbone interact. energy: -1.053 local terms energy: -134.927875 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -10.549 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -263.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405679 (E_RNA) where: Base-Base interactions energy: -132.596 where: short stacking energy: -69.351 Base-Backbone interact. energy: 0.622 local terms energy: -131.431673 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -743.953019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.953019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.953019 (E_RNA) where: Base-Base interactions energy: -515.654 where: short stacking energy: -220.412 Base-Backbone interact. energy: -0.127 local terms energy: -228.172132 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -65.662 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: 425 Temperature: 0.950000 Total energy: -713.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.293906 (E_RNA) where: Base-Base interactions energy: -488.517 where: short stacking energy: -212.125 Base-Backbone interact. energy: -0.973 local terms energy: -223.803347 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -64.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -682.667122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.667122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.667122 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -198.534 Base-Backbone interact. energy: 0.930 local terms energy: -202.880113 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -684.946405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.946405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.946405 (E_RNA) where: Base-Base interactions energy: -462.152 where: short stacking energy: -202.770 Base-Backbone interact. energy: -0.195 local terms energy: -222.599384 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -678.074913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.074913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.074913 (E_RNA) where: Base-Base interactions energy: -454.718 where: short stacking energy: -191.494 Base-Backbone interact. energy: -0.075 local terms energy: -223.281790 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -621.659243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.659243 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -189.473 Base-Backbone interact. energy: 1.104 local terms energy: -198.826856 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -532.401406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401406 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.220 local terms energy: -186.135363 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -43.179 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -533.920705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920705 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.821 local terms energy: -163.268522 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -42.959 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -302.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.358875 (E_RNA) where: Base-Base interactions energy: -159.303 where: short stacking energy: -83.829 Base-Backbone interact. energy: 0.656 local terms energy: -143.711490 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -248.425603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.425603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.425603 (E_RNA) where: Base-Base interactions energy: -132.096 where: short stacking energy: -63.471 Base-Backbone interact. energy: 0.093 local terms energy: -116.421957 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -744.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.636752 (E_RNA) where: Base-Base interactions energy: -513.969 where: short stacking energy: -215.514 Base-Backbone interact. energy: 0.226 local terms energy: -230.892924 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -62.833 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -714.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.060829 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -217.051 Base-Backbone interact. energy: -0.560 local terms energy: -224.152414 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -61.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -689.071293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.071293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.071293 (E_RNA) where: Base-Base interactions energy: -471.090 where: short stacking energy: -204.866 Base-Backbone interact. energy: -0.583 local terms energy: -217.398283 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -654.829093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.829093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.829093 (E_RNA) where: Base-Base interactions energy: -449.902 where: short stacking energy: -189.320 Base-Backbone interact. energy: 2.349 local terms energy: -207.275869 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -651.584533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.584533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.584533 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -196.501 Base-Backbone interact. energy: 2.150 local terms energy: -203.235465 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -588.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194658 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.364 local terms energy: -194.757747 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -509.478308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478308 (E_RNA) where: Base-Base interactions energy: -337.626 where: short stacking energy: -143.535 Base-Backbone interact. energy: 2.350 local terms energy: -174.201464 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -32.117 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -470.164255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.164255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164255 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.079 local terms energy: -157.026292 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -280.733375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.733375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.733375 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -81.883 Base-Backbone interact. energy: -1.224 local terms energy: -142.072549 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.523 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -296.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.308329 (E_RNA) where: Base-Base interactions energy: -150.559 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.002 local terms energy: -145.747204 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -758.836483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.836483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.836483 (E_RNA) where: Base-Base interactions energy: -528.721 where: short stacking energy: -225.248 Base-Backbone interact. energy: -0.953 local terms energy: -229.162202 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -67.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -728.472467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.472467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.472467 (E_RNA) where: Base-Base interactions energy: -494.676 where: short stacking energy: -204.044 Base-Backbone interact. energy: -0.678 local terms energy: -233.118968 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -63.010 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -698.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.477203 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -196.822 Base-Backbone interact. energy: 0.273 local terms energy: -227.608730 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -670.793959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.793959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.793959 (E_RNA) where: Base-Base interactions energy: -474.518 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.062 local terms energy: -196.214029 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -55.822 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -688.461167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.461167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.461167 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.841 local terms energy: -202.182245 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -590.802015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802015 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.313 local terms energy: -193.366899 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -524.899975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899975 (E_RNA) where: Base-Base interactions energy: -345.622 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.035 local terms energy: -179.243158 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -40.216 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -431.597470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.597470 (E_RNA) where: Base-Base interactions energy: -262.474 where: short stacking energy: -134.147 Base-Backbone interact. energy: 0.479 local terms energy: -169.602427 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -28.183 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: 427 Temperature: 1.300000 Total energy: -277.335089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.335089 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -77.493 Base-Backbone interact. energy: 0.183 local terms energy: -126.032196 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: 4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -261.385333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.385333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385333 (E_RNA) where: Base-Base interactions energy: -131.934 where: short stacking energy: -75.062 Base-Backbone interact. energy: -1.139 local terms energy: -128.312021 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -740.604317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.604317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.604317 (E_RNA) where: Base-Base interactions energy: -518.848 where: short stacking energy: -214.268 Base-Backbone interact. energy: -1.459 local terms energy: -220.297579 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -57.681 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -714.849352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.849352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.849352 (E_RNA) where: Base-Base interactions energy: -489.695 where: short stacking energy: -196.943 Base-Backbone interact. energy: -0.106 local terms energy: -225.048342 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -62.885 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -702.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.440772 (E_RNA) where: Base-Base interactions energy: -473.505 where: short stacking energy: -210.008 Base-Backbone interact. energy: -0.382 local terms energy: -228.554154 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -656.808948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.808948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.808948 (E_RNA) where: Base-Base interactions energy: -461.552 where: short stacking energy: -197.136 Base-Backbone interact. energy: -0.606 local terms energy: -194.650659 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -51.720 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -674.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.892076 (E_RNA) where: Base-Base interactions energy: -457.608 where: short stacking energy: -185.069 Base-Backbone interact. energy: -3.017 local terms energy: -214.267160 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -65.259 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -567.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349194 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -155.557 Base-Backbone interact. energy: -1.075 local terms energy: -173.224106 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -38.240 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.419582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.419582 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -166.254 Base-Backbone interact. energy: -1.361 local terms energy: -192.557639 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -420.654564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.654564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.654564 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.552 local terms energy: -149.898451 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -293.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487172 (E_RNA) where: Base-Base interactions energy: -148.932 where: short stacking energy: -78.284 Base-Backbone interact. energy: 0.211 local terms energy: -144.765798 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -334.111367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.111367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.111367 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.975 local terms energy: -130.359323 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -730.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.616930 (E_RNA) where: Base-Base interactions energy: -500.608 where: short stacking energy: -206.315 Base-Backbone interact. energy: -2.236 local terms energy: -227.772756 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -729.896692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.896692 (E_RNA) where: Base-Base interactions energy: -493.703 where: short stacking energy: -208.347 Base-Backbone interact. energy: -0.599 local terms energy: -235.595050 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -688.994765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.994765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.994765 (E_RNA) where: Base-Base interactions energy: -471.123 where: short stacking energy: -195.165 Base-Backbone interact. energy: 0.295 local terms energy: -218.166070 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -673.449339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.449339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.449339 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -198.631 Base-Backbone interact. energy: 1.236 local terms energy: -202.643326 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.884 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -669.791644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.791644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.791644 (E_RNA) where: Base-Base interactions energy: -459.345 where: short stacking energy: -203.814 Base-Backbone interact. energy: 5.237 local terms energy: -215.683437 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -591.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002721 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -165.972 Base-Backbone interact. energy: 0.104 local terms energy: -191.655811 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -543.697644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697644 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.242 local terms energy: -174.964724 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.992 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -455.150673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150673 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.931 local terms energy: -164.756742 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -302.184235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.184235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.184235 (E_RNA) where: Base-Base interactions energy: -143.538 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.085 local terms energy: -158.560722 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -331.318474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318474 (E_RNA) where: Base-Base interactions energy: -190.478 where: short stacking energy: -83.722 Base-Backbone interact. energy: 0.070 local terms energy: -140.909885 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -731.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.734927 (E_RNA) where: Base-Base interactions energy: -501.866 where: short stacking energy: -210.945 Base-Backbone interact. energy: -1.716 local terms energy: -228.152116 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -733.654205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.654205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.654205 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -205.570 Base-Backbone interact. energy: -0.100 local terms energy: -229.078009 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -693.406398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.406398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.406398 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.494 local terms energy: -224.781392 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -56.795 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -664.844433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.844433 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -201.092 Base-Backbone interact. energy: -1.040 local terms energy: -188.467512 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -58.413 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -666.578210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.578210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.578210 (E_RNA) where: Base-Base interactions energy: -456.971 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.685 local terms energy: -208.921398 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -48.086 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -591.394363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394363 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -173.630 Base-Backbone interact. energy: -1.490 local terms energy: -183.977575 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -523.749198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.749198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.749198 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -153.259 Base-Backbone interact. energy: 0.060 local terms energy: -167.726957 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -458.450571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450571 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.370 local terms energy: -163.217564 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -374.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682664 (E_RNA) where: Base-Base interactions energy: -217.570 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.540 local terms energy: -156.572701 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -244.283987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.283987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.283987 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.708 local terms energy: -113.428041 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -737.999047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.999047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.999047 (E_RNA) where: Base-Base interactions energy: -499.389 where: short stacking energy: -221.030 Base-Backbone interact. energy: -0.460 local terms energy: -238.150621 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -737.030889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.030889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.030889 (E_RNA) where: Base-Base interactions energy: -519.339 where: short stacking energy: -241.091 Base-Backbone interact. energy: -0.309 local terms energy: -217.382892 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -63.309 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -700.822605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.822605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.822605 (E_RNA) where: Base-Base interactions energy: -487.317 where: short stacking energy: -209.416 Base-Backbone interact. energy: -0.447 local terms energy: -213.058972 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -59.944 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -703.060560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.060560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.060560 (E_RNA) where: Base-Base interactions energy: -470.487 where: short stacking energy: -197.448 Base-Backbone interact. energy: -3.213 local terms energy: -229.360476 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -57.348 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -648.841230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.841230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.841230 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -185.537 Base-Backbone interact. energy: 1.021 local terms energy: -210.860092 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -54.185 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -600.615677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615677 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -176.020 Base-Backbone interact. energy: -1.110 local terms energy: -191.021240 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -531.459620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459620 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -153.233 Base-Backbone interact. energy: -1.260 local terms energy: -169.884973 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -475.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843503 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.288 local terms energy: -178.951019 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -357.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.398834 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.407 local terms energy: -139.844091 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -21.971 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -268.132132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.132132 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.223 local terms energy: -121.700409 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -735.760063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.760063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.760063 (E_RNA) where: Base-Base interactions energy: -516.207 where: short stacking energy: -214.625 Base-Backbone interact. energy: -0.790 local terms energy: -218.763479 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -720.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918969 (E_RNA) where: Base-Base interactions energy: -493.897 where: short stacking energy: -208.579 Base-Backbone interact. energy: -1.705 local terms energy: -225.317323 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -60.471 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -703.443459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.443459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.443459 (E_RNA) where: Base-Base interactions energy: -479.609 where: short stacking energy: -191.712 Base-Backbone interact. energy: -0.926 local terms energy: -222.908645 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -57.703 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -694.148382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.148382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.148382 (E_RNA) where: Base-Base interactions energy: -485.790 where: short stacking energy: -208.193 Base-Backbone interact. energy: -0.174 local terms energy: -208.184544 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -643.347789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.347789 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -172.256 Base-Backbone interact. energy: 0.333 local terms energy: -202.465816 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -590.660113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660113 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.383 local terms energy: -181.467371 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -540.450677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450677 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -148.544 Base-Backbone interact. energy: -1.083 local terms energy: -182.996196 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -466.626785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.626785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.626785 (E_RNA) where: Base-Base interactions energy: -294.591 where: short stacking energy: -140.597 Base-Backbone interact. energy: 0.262 local terms energy: -172.297231 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -397.446646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446646 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.803 local terms energy: -154.839170 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -18.693 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -295.145484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145484 (E_RNA) where: Base-Base interactions energy: -171.943 where: short stacking energy: -99.578 Base-Backbone interact. energy: -1.182 local terms energy: -122.019882 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -748.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.667580 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -225.792 Base-Backbone interact. energy: -0.092 local terms energy: -225.256850 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -65.543 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -721.065814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.065814 (E_RNA) where: Base-Base interactions energy: -501.945 where: short stacking energy: -224.777 Base-Backbone interact. energy: -0.963 local terms energy: -218.158034 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -716.831437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.831437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.831437 (E_RNA) where: Base-Base interactions energy: -482.524 where: short stacking energy: -206.804 Base-Backbone interact. energy: -0.089 local terms energy: -234.218703 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -712.009780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.009780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.009780 (E_RNA) where: Base-Base interactions energy: -502.288 where: short stacking energy: -224.201 Base-Backbone interact. energy: -1.625 local terms energy: -208.096788 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -640.675555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.675555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.675555 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -189.645 Base-Backbone interact. energy: -0.143 local terms energy: -190.769033 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -599.564264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564264 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.219 local terms energy: -177.297993 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.303 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: 433 Temperature: 1.200000 Total energy: -513.250082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250082 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -144.294 Base-Backbone interact. energy: -1.158 local terms energy: -179.897785 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -482.249109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249109 (E_RNA) where: Base-Base interactions energy: -335.733 where: short stacking energy: -149.115 Base-Backbone interact. energy: 1.220 local terms energy: -147.736978 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -413.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.372948 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.586 local terms energy: -160.022776 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -273.168600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.168600 (E_RNA) where: Base-Base interactions energy: -134.555 where: short stacking energy: -68.861 Base-Backbone interact. energy: -1.148 local terms energy: -137.465512 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -733.922629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.922629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922629 (E_RNA) where: Base-Base interactions energy: -496.928 where: short stacking energy: -220.623 Base-Backbone interact. energy: -0.138 local terms energy: -236.855847 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -725.434392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434392 (E_RNA) where: Base-Base interactions energy: -494.566 where: short stacking energy: -210.166 Base-Backbone interact. energy: -0.722 local terms energy: -230.145729 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -703.420809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.420809 (E_RNA) where: Base-Base interactions energy: -486.782 where: short stacking energy: -200.273 Base-Backbone interact. energy: -1.854 local terms energy: -214.784240 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -55.368 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -692.467812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.467812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.467812 (E_RNA) where: Base-Base interactions energy: -486.336 where: short stacking energy: -208.800 Base-Backbone interact. energy: -0.348 local terms energy: -205.784285 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -639.707599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.707599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.707599 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -177.297 Base-Backbone interact. energy: -1.497 local terms energy: -200.516994 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -591.251598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251598 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -178.576 Base-Backbone interact. energy: -1.283 local terms energy: -181.318296 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -520.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020061 (E_RNA) where: Base-Base interactions energy: -327.417 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.677 local terms energy: -191.925390 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -491.630849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.630849 (E_RNA) where: Base-Base interactions energy: -302.214 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.330 local terms energy: -189.087598 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -399.933827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.933827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.933827 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.881 local terms energy: -149.180178 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -21.955 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -285.945718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.945718 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -71.542 Base-Backbone interact. energy: 2.683 local terms energy: -116.753135 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: 2.776 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -736.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.478911 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -211.677 Base-Backbone interact. energy: 0.232 local terms energy: -230.895829 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -63.841 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -737.120785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.120785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.120785 (E_RNA) where: Base-Base interactions energy: -500.220 where: short stacking energy: -222.940 Base-Backbone interact. energy: -2.064 local terms energy: -234.836619 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -66.976 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: 435 Temperature: 1.000000 Total energy: -695.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.666100 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -211.094 Base-Backbone interact. energy: -2.530 local terms energy: -223.928943 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -69.672 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -696.687128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.687128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.687128 (E_RNA) where: Base-Base interactions energy: -478.948 where: short stacking energy: -207.748 Base-Backbone interact. energy: -0.826 local terms energy: -216.913088 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -641.557794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.557794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.557794 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.876 local terms energy: -201.915708 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -54.247 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -603.095901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095901 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -173.436 Base-Backbone interact. energy: 0.673 local terms energy: -188.169827 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -528.655994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655994 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -145.458 Base-Backbone interact. energy: 0.467 local terms energy: -179.614902 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -504.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.011892 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.373 local terms energy: -187.203805 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -39.562 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -378.759288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759288 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -108.109 Base-Backbone interact. energy: 0.247 local terms energy: -125.828540 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.150 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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -293.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451251 (E_RNA) where: Base-Base interactions energy: -161.104 where: short stacking energy: -90.390 Base-Backbone interact. energy: -1.985 local terms energy: -130.362612 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -19.964 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -743.749743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.749743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.749743 (E_RNA) where: Base-Base interactions energy: -498.720 where: short stacking energy: -221.685 Base-Backbone interact. energy: -0.347 local terms energy: -244.683066 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -724.444689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.444689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.444689 (E_RNA) where: Base-Base interactions energy: -493.884 where: short stacking energy: -220.316 Base-Backbone interact. energy: 0.818 local terms energy: -231.379104 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -65.618 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: 436 Temperature: 1.000000 Total energy: -708.913094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.913094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.913094 (E_RNA) where: Base-Base interactions energy: -475.899 where: short stacking energy: -205.224 Base-Backbone interact. energy: -1.560 local terms energy: -231.453613 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -63.295 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -714.384594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.384594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.384594 (E_RNA) where: Base-Base interactions energy: -478.161 where: short stacking energy: -223.333 Base-Backbone interact. energy: -1.104 local terms energy: -235.119224 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -71.176 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -603.516584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.516584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516584 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -165.747 Base-Backbone interact. energy: 1.349 local terms energy: -180.033435 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -613.806262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.806262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806262 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -174.746 Base-Backbone interact. energy: 1.121 local terms energy: -193.344227 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -525.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.428518 (E_RNA) where: Base-Base interactions energy: -346.507 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.272 local terms energy: -178.649720 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -519.806075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806075 (E_RNA) where: Base-Base interactions energy: -362.272 where: short stacking energy: -148.875 Base-Backbone interact. energy: 1.325 local terms energy: -158.859053 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -32.193 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -387.254051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254051 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -94.432 Base-Backbone interact. energy: 0.427 local terms energy: -159.551939 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -276.127622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127622 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -65.914 Base-Backbone interact. energy: 0.481 local terms energy: -126.549545 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -734.287152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.287152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.287152 (E_RNA) where: Base-Base interactions energy: -506.118 where: short stacking energy: -209.597 Base-Backbone interact. energy: -0.906 local terms energy: -227.262850 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -65.326 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -714.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548856 (E_RNA) where: Base-Base interactions energy: -490.184 where: short stacking energy: -211.592 Base-Backbone interact. energy: -0.120 local terms energy: -224.244773 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -61.299 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -696.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.497653 (E_RNA) where: Base-Base interactions energy: -476.656 where: short stacking energy: -216.287 Base-Backbone interact. energy: -0.260 local terms energy: -219.581286 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -60.324 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -699.804946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.804946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.804946 (E_RNA) where: Base-Base interactions energy: -471.166 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.140 local terms energy: -228.498730 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -60.409 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -635.091342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.091342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.091342 (E_RNA) where: Base-Base interactions energy: -450.214 where: short stacking energy: -200.040 Base-Backbone interact. energy: 2.005 local terms energy: -186.882265 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -612.257673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.257673 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -178.215 Base-Backbone interact. energy: 1.719 local terms energy: -185.317895 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -528.985436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985436 (E_RNA) where: Base-Base interactions energy: -355.327 where: short stacking energy: -150.875 Base-Backbone interact. energy: -1.072 local terms energy: -172.586699 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -510.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849658 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.428 local terms energy: -153.856583 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -362.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675479 (E_RNA) where: Base-Base interactions energy: -215.339 where: short stacking energy: -98.528 Base-Backbone interact. energy: 1.306 local terms energy: -148.642648 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -4.984 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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -288.209201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.209201 (E_RNA) where: Base-Base interactions energy: -155.616 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.348 local terms energy: -132.245357 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -10.887 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -723.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.355396 (E_RNA) where: Base-Base interactions energy: -502.067 where: short stacking energy: -212.127 Base-Backbone interact. energy: 0.242 local terms energy: -221.529578 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -728.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.200958 (E_RNA) where: Base-Base interactions energy: -503.004 where: short stacking energy: -219.736 Base-Backbone interact. energy: 0.949 local terms energy: -226.146606 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -693.463936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.463936 (E_RNA) where: Base-Base interactions energy: -479.631 where: short stacking energy: -205.480 Base-Backbone interact. energy: -0.203 local terms energy: -213.630369 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -690.277594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.277594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.277594 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -201.596 Base-Backbone interact. energy: -2.289 local terms energy: -212.203046 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -61.448 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -643.669586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.669586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669586 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -180.323 Base-Backbone interact. energy: -0.689 local terms energy: -205.422783 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -614.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.447530 (E_RNA) where: Base-Base interactions energy: -442.267 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.103 local terms energy: -172.078006 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -41.677 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -521.579875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.579875 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.669 local terms energy: -174.493238 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -479.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.603697 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -117.456 Base-Backbone interact. energy: -1.564 local terms energy: -163.723361 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -381.390780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.390780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.390780 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.817 local terms energy: -144.519096 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -287.610795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.610795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610795 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -90.573 Base-Backbone interact. energy: -1.258 local terms energy: -122.334050 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -720.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.483208 (E_RNA) where: Base-Base interactions energy: -496.175 where: short stacking energy: -212.124 Base-Backbone interact. energy: -1.379 local terms energy: -222.928840 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -62.355 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -742.210497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.210497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.210497 (E_RNA) where: Base-Base interactions energy: -503.067 where: short stacking energy: -218.814 Base-Backbone interact. energy: -0.649 local terms energy: -238.494637 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -676.545935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.545935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.545935 (E_RNA) where: Base-Base interactions energy: -459.686 where: short stacking energy: -195.132 Base-Backbone interact. energy: 2.874 local terms energy: -219.733940 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -62.257 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -701.511015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.511015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.511015 (E_RNA) where: Base-Base interactions energy: -478.522 where: short stacking energy: -213.661 Base-Backbone interact. energy: -1.937 local terms energy: -221.051955 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -630.786826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.786826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.786826 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.797 local terms energy: -198.589901 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -47.573 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -604.290275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290275 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -155.534 Base-Backbone interact. energy: -1.334 local terms energy: -188.018697 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -536.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.622675 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.549 local terms energy: -184.311819 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -429.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.573455 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.459 local terms energy: -168.324905 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -465.584348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.584348 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.088 local terms energy: -170.940916 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -41.672 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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -277.401599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401599 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -72.203 Base-Backbone interact. energy: -0.563 local terms energy: -133.500999 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -2.254 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -718.641994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.641994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.641994 (E_RNA) where: Base-Base interactions energy: -488.646 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.068 local terms energy: -229.928384 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -726.480232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.480232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.480232 (E_RNA) where: Base-Base interactions energy: -485.799 where: short stacking energy: -219.912 Base-Backbone interact. energy: -0.864 local terms energy: -239.817639 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -68.289 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -734.009056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.009056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.009056 (E_RNA) where: Base-Base interactions energy: -517.164 where: short stacking energy: -222.610 Base-Backbone interact. energy: -1.513 local terms energy: -215.332130 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -687.906170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.906170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906170 (E_RNA) where: Base-Base interactions energy: -465.236 where: short stacking energy: -199.901 Base-Backbone interact. energy: -0.410 local terms energy: -222.259875 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -641.962514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.962514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.962514 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.627 local terms energy: -206.916498 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -50.789 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -630.119450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.119450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.119450 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -168.345 Base-Backbone interact. energy: 0.527 local terms energy: -208.527908 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -540.938136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938136 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.774 local terms energy: -191.308758 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -422.196202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.196202 (E_RNA) where: Base-Base interactions energy: -275.362 where: short stacking energy: -110.907 Base-Backbone interact. energy: 2.175 local terms energy: -149.009183 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -25.546 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -435.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.409399 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.232 local terms energy: -174.536131 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -263.147273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.147273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.147273 (E_RNA) where: Base-Base interactions energy: -117.548 where: short stacking energy: -58.429 Base-Backbone interact. energy: 2.248 local terms energy: -147.847795 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -23.839 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -717.136422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.136422 (E_RNA) where: Base-Base interactions energy: -490.012 where: short stacking energy: -221.647 Base-Backbone interact. energy: 0.680 local terms energy: -227.805259 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -738.565965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.565965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.565965 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -205.963 Base-Backbone interact. energy: -0.242 local terms energy: -223.148391 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -63.699 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -709.950174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.950174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.950174 (E_RNA) where: Base-Base interactions energy: -482.816 where: short stacking energy: -218.862 Base-Backbone interact. energy: -0.121 local terms energy: -227.012284 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -65.731 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -688.123412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.123412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.123412 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -184.318 Base-Backbone interact. energy: -0.491 local terms energy: -208.584435 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -640.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.553731 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -180.834 Base-Backbone interact. energy: -1.147 local terms energy: -212.499815 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -622.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.131790 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -161.811 Base-Backbone interact. energy: -1.799 local terms energy: -201.648922 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -543.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601391 (E_RNA) where: Base-Base interactions energy: -348.681 where: short stacking energy: -156.205 Base-Backbone interact. energy: -1.652 local terms energy: -193.268478 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -481.795375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795375 (E_RNA) where: Base-Base interactions energy: -321.296 where: short stacking energy: -123.438 Base-Backbone interact. energy: 0.248 local terms energy: -160.747164 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -434.347434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.347434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347434 (E_RNA) where: Base-Base interactions energy: -283.859 where: short stacking energy: -121.824 Base-Backbone interact. energy: -1.654 local terms energy: -148.835042 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -289.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.861887 (E_RNA) where: Base-Base interactions energy: -165.316 where: short stacking energy: -101.064 Base-Backbone interact. energy: 1.690 local terms energy: -126.235823 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -750.941500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.941500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.941500 (E_RNA) where: Base-Base interactions energy: -527.047 where: short stacking energy: -224.678 Base-Backbone interact. energy: -0.657 local terms energy: -223.236946 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -66.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -710.393747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.393747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.393747 (E_RNA) where: Base-Base interactions energy: -479.203 where: short stacking energy: -205.748 Base-Backbone interact. energy: -1.371 local terms energy: -229.819902 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -715.966326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.966326 (E_RNA) where: Base-Base interactions energy: -480.251 where: short stacking energy: -211.030 Base-Backbone interact. energy: -0.544 local terms energy: -235.171193 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -685.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.987993 (E_RNA) where: Base-Base interactions energy: -459.016 where: short stacking energy: -205.278 Base-Backbone interact. energy: -0.139 local terms energy: -226.832424 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -643.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464409 (E_RNA) where: Base-Base interactions energy: -453.288 where: short stacking energy: -174.320 Base-Backbone interact. energy: -0.772 local terms energy: -189.404440 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -43.449 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -607.427014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427014 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.862 local terms energy: -180.524959 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -526.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716009 (E_RNA) where: Base-Base interactions energy: -344.242 where: short stacking energy: -148.945 Base-Backbone interact. energy: -1.713 local terms energy: -180.761070 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -491.045218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.045218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045218 (E_RNA) where: Base-Base interactions energy: -319.435 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.198 local terms energy: -171.412412 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -437.634053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.634053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.634053 (E_RNA) where: Base-Base interactions energy: -287.670 where: short stacking energy: -122.921 Base-Backbone interact. energy: -1.357 local terms energy: -148.606553 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -284.917183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.917183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.917183 (E_RNA) where: Base-Base interactions energy: -158.766 where: short stacking energy: -88.293 Base-Backbone interact. energy: 0.564 local terms energy: -126.715925 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.762 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -746.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.119568 (E_RNA) where: Base-Base interactions energy: -517.233 where: short stacking energy: -220.401 Base-Backbone interact. energy: -0.212 local terms energy: -228.674195 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -743.230909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.230909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.230909 (E_RNA) where: Base-Base interactions energy: -515.426 where: short stacking energy: -235.991 Base-Backbone interact. energy: -0.636 local terms energy: -227.168740 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -63.517 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -700.693138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.693138 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -211.610 Base-Backbone interact. energy: -0.238 local terms energy: -219.591561 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -63.570 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -685.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.351343 (E_RNA) where: Base-Base interactions energy: -476.226 where: short stacking energy: -197.636 Base-Backbone interact. energy: -0.876 local terms energy: -208.249455 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -635.292377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.292377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.292377 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -168.972 Base-Backbone interact. energy: 0.334 local terms energy: -209.044739 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -45.785 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: 443 Temperature: 1.150000 Total energy: -627.322408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.322408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.322408 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -180.878 Base-Backbone interact. energy: -1.010 local terms energy: -178.124497 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -529.604159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604159 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -147.353 Base-Backbone interact. energy: 4.011 local terms energy: -185.638277 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -31.814 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -496.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651583 (E_RNA) where: Base-Base interactions energy: -327.340 where: short stacking energy: -128.021 Base-Backbone interact. energy: 0.200 local terms energy: -169.511291 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -401.786961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.786961 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -118.274 Base-Backbone interact. energy: 0.404 local terms energy: -150.802660 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -260.781110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.781110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.781110 (E_RNA) where: Base-Base interactions energy: -130.405 where: short stacking energy: -83.077 Base-Backbone interact. energy: 1.420 local terms energy: -131.796120 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -738.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.878540 (E_RNA) where: Base-Base interactions energy: -507.586 where: short stacking energy: -229.439 Base-Backbone interact. energy: -1.431 local terms energy: -229.861580 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -721.572692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.572692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.572692 (E_RNA) where: Base-Base interactions energy: -496.506 where: short stacking energy: -222.308 Base-Backbone interact. energy: 0.734 local terms energy: -225.800893 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -703.159813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.159813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.159813 (E_RNA) where: Base-Base interactions energy: -482.749 where: short stacking energy: -205.024 Base-Backbone interact. energy: 1.530 local terms energy: -221.940094 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -58.620 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -694.168953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.168953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.168953 (E_RNA) where: Base-Base interactions energy: -472.038 where: short stacking energy: -209.810 Base-Backbone interact. energy: -0.089 local terms energy: -222.041682 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -63.459 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -632.062850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.062850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.062850 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -168.834 Base-Backbone interact. energy: -1.462 local terms energy: -184.135200 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -616.702030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.702030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.702030 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -185.580 Base-Backbone interact. energy: -0.547 local terms energy: -196.146698 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -49.561 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -535.349309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.349309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349309 (E_RNA) where: Base-Base interactions energy: -354.339 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.856 local terms energy: -180.153584 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -515.394200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.394200 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -146.214 Base-Backbone interact. energy: 0.392 local terms energy: -178.056564 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -378.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.733901 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -95.479 Base-Backbone interact. energy: 0.292 local terms energy: -143.110005 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -9.644 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: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -298.568494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.568494 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.317 local terms energy: -134.735932 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -11.057 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -744.574341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.574341 (E_RNA) where: Base-Base interactions energy: -513.207 where: short stacking energy: -225.038 Base-Backbone interact. energy: -0.745 local terms energy: -230.623074 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -720.268763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.268763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.268763 (E_RNA) where: Base-Base interactions energy: -493.381 where: short stacking energy: -227.942 Base-Backbone interact. energy: -0.754 local terms energy: -226.133591 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -723.767878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.767878 (E_RNA) where: Base-Base interactions energy: -503.134 where: short stacking energy: -219.672 Base-Backbone interact. energy: -0.496 local terms energy: -220.137783 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -63.457 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -702.476253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.476253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.476253 (E_RNA) where: Base-Base interactions energy: -487.305 where: short stacking energy: -200.998 Base-Backbone interact. energy: 1.212 local terms energy: -216.382964 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -634.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.154186 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.328 local terms energy: -184.359997 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -48.591 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -625.884763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.884763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.884763 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.153 local terms energy: -193.655168 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -517.994786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994786 (E_RNA) where: Base-Base interactions energy: -339.014 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.049 local terms energy: -178.931892 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -36.402 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: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -483.143520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143520 (E_RNA) where: Base-Base interactions energy: -317.838 where: short stacking energy: -149.674 Base-Backbone interact. energy: -1.509 local terms energy: -163.796334 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -32.732 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -380.431814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.431814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431814 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.380 local terms energy: -134.067121 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -14.973 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -282.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.698877 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.923 local terms energy: -130.515797 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -765.728483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.728483 (E_RNA) where: Base-Base interactions energy: -539.942 where: short stacking energy: -239.916 Base-Backbone interact. energy: -0.409 local terms energy: -225.377231 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -728.295691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.295691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.295691 (E_RNA) where: Base-Base interactions energy: -499.658 where: short stacking energy: -224.854 Base-Backbone interact. energy: 0.412 local terms energy: -229.050153 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -61.126 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -694.482814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.482814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.482814 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -199.077 Base-Backbone interact. energy: -0.180 local terms energy: -219.238274 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -669.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.187730 (E_RNA) where: Base-Base interactions energy: -462.814 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.502 local terms energy: -205.871365 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -643.574011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.574011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.574011 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -187.310 Base-Backbone interact. energy: -0.306 local terms energy: -199.531684 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -632.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.326902 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.473 local terms energy: -208.235184 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -476.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734845 (E_RNA) where: Base-Base interactions energy: -328.268 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.317 local terms energy: -148.150127 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -459.280322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280322 (E_RNA) where: Base-Base interactions energy: -316.767 where: short stacking energy: -129.290 Base-Backbone interact. energy: -1.257 local terms energy: -141.256887 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -278.089766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.089766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.089766 (E_RNA) where: Base-Base interactions energy: -139.551 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.555 local terms energy: -137.983343 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -13.402 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -355.911574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.911574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.911574 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.088 local terms energy: -128.260132 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -734.669697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.669697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.669697 (E_RNA) where: Base-Base interactions energy: -506.907 where: short stacking energy: -225.910 Base-Backbone interact. energy: 0.648 local terms energy: -228.411422 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -719.709863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.709863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.709863 (E_RNA) where: Base-Base interactions energy: -495.947 where: short stacking energy: -211.479 Base-Backbone interact. energy: -1.086 local terms energy: -222.677266 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -59.727 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: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -693.272377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.272377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.272377 (E_RNA) where: Base-Base interactions energy: -458.821 where: short stacking energy: -193.440 Base-Backbone interact. energy: -2.095 local terms energy: -232.356802 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -61.923 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -683.962473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.962473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.962473 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -189.000 Base-Backbone interact. energy: -0.350 local terms energy: -225.654851 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -60.553 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -601.823914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823914 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -176.092 Base-Backbone interact. energy: -1.007 local terms energy: -181.051069 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.629 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -630.736688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.736688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.736688 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -190.089 Base-Backbone interact. energy: -0.663 local terms energy: -194.797940 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -521.924605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924605 (E_RNA) where: Base-Base interactions energy: -331.141 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.443 local terms energy: -190.339657 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -453.160091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.160091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.160091 (E_RNA) where: Base-Base interactions energy: -280.105 where: short stacking energy: -128.870 Base-Backbone interact. energy: 0.646 local terms energy: -173.700868 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -301.880482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.880482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.880482 (E_RNA) where: Base-Base interactions energy: -156.611 where: short stacking energy: -81.918 Base-Backbone interact. energy: -1.009 local terms energy: -144.260577 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -356.462629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.462629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462629 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -100.052 Base-Backbone interact. energy: -2.897 local terms energy: -138.616770 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -734.529855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.529855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.529855 (E_RNA) where: Base-Base interactions energy: -502.086 where: short stacking energy: -211.183 Base-Backbone interact. energy: -0.571 local terms energy: -231.872997 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -64.099 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: 448 Temperature: 0.950000 Total energy: -732.828992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.828992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.828992 (E_RNA) where: Base-Base interactions energy: -508.898 where: short stacking energy: -213.151 Base-Backbone interact. energy: -1.791 local terms energy: -222.140272 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -702.210690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.210690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.210690 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -211.236 Base-Backbone interact. energy: -0.764 local terms energy: -232.823919 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -685.682414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.682414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.682414 (E_RNA) where: Base-Base interactions energy: -482.245 where: short stacking energy: -205.028 Base-Backbone interact. energy: -0.329 local terms energy: -203.108024 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -57.267 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -650.728567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728567 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -192.006 Base-Backbone interact. energy: 0.094 local terms energy: -209.712617 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -50.174 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -600.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540215 (E_RNA) where: Base-Base interactions energy: -412.409 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.624 local terms energy: -187.507382 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -44.083 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -521.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077652 (E_RNA) where: Base-Base interactions energy: -348.089 where: short stacking energy: -147.599 Base-Backbone interact. energy: -1.242 local terms energy: -171.747540 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -454.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.981606 (E_RNA) where: Base-Base interactions energy: -296.149 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.529 local terms energy: -158.303601 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -373.337413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.337413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.337413 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.722 local terms energy: -144.197894 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -252.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.483119 (E_RNA) where: Base-Base interactions energy: -129.078 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.775 local terms energy: -122.629979 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -740.503945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.503945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.503945 (E_RNA) where: Base-Base interactions energy: -510.945 where: short stacking energy: -233.327 Base-Backbone interact. energy: -0.337 local terms energy: -229.221616 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -65.571 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: 449 Temperature: 0.950000 Total energy: -712.203777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.203777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.203777 (E_RNA) where: Base-Base interactions energy: -476.489 where: short stacking energy: -208.398 Base-Backbone interact. energy: -0.480 local terms energy: -235.235262 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -67.856 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -713.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.535968 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -201.038 Base-Backbone interact. energy: -0.053 local terms energy: -221.525835 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -683.723280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.723280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.723280 (E_RNA) where: Base-Base interactions energy: -467.176 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.256 local terms energy: -216.291244 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -57.134 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -619.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.565271 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -181.358 Base-Backbone interact. energy: -1.132 local terms energy: -191.125056 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -609.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929071 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.717 local terms energy: -173.158407 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -45.157 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -527.629330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629330 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.565 local terms energy: -183.042210 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.697 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -413.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435562 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.049 local terms energy: -141.454850 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -406.949785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.949785 (E_RNA) where: Base-Base interactions energy: -273.278 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.650 local terms energy: -133.022281 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -277.457665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.457665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.457665 (E_RNA) where: Base-Base interactions energy: -154.752 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.837 local terms energy: -121.868163 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -725.433788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.433788 (E_RNA) where: Base-Base interactions energy: -494.078 where: short stacking energy: -217.806 Base-Backbone interact. energy: -2.689 local terms energy: -228.667398 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -712.126453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.126453 (E_RNA) where: Base-Base interactions energy: -494.429 where: short stacking energy: -235.496 Base-Backbone interact. energy: -0.008 local terms energy: -217.688903 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -68.238 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -710.655204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.655204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.655204 (E_RNA) where: Base-Base interactions energy: -502.051 where: short stacking energy: -218.211 Base-Backbone interact. energy: 1.387 local terms energy: -209.990372 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -64.371 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -688.878899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.878899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.878899 (E_RNA) where: Base-Base interactions energy: -475.560 where: short stacking energy: -211.191 Base-Backbone interact. energy: -1.697 local terms energy: -211.621792 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -612.109411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109411 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.296 local terms energy: -186.204807 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -598.418463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418463 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.355 local terms energy: -177.097026 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -517.756183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756183 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.458 local terms energy: -165.609626 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -388.563655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.563655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.563655 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.639 local terms energy: -150.595269 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -410.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.023757 (E_RNA) where: Base-Base interactions energy: -253.829 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.921 local terms energy: -155.274058 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -271.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.894959 (E_RNA) where: Base-Base interactions energy: -129.428 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.659 local terms energy: -141.808337 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -734.965785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.965785 (E_RNA) where: Base-Base interactions energy: -499.038 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.668 local terms energy: -235.259955 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -67.733 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -713.034922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034922 (E_RNA) where: Base-Base interactions energy: -490.708 where: short stacking energy: -218.641 Base-Backbone interact. energy: -1.095 local terms energy: -221.231688 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -58.974 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -699.151270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.151270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.151270 (E_RNA) where: Base-Base interactions energy: -478.424 where: short stacking energy: -201.329 Base-Backbone interact. energy: -0.065 local terms energy: -220.662568 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -651.258903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.258903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.258903 (E_RNA) where: Base-Base interactions energy: -456.031 where: short stacking energy: -187.831 Base-Backbone interact. energy: -0.439 local terms energy: -194.788816 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -655.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.739339 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -182.966 Base-Backbone interact. energy: 1.412 local terms energy: -204.580835 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -58.193 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -594.147224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147224 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.861 local terms energy: -180.332417 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -547.201117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201117 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -149.757 Base-Backbone interact. energy: -1.236 local terms energy: -198.239579 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -393.195477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.195477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195477 (E_RNA) where: Base-Base interactions energy: -241.810 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.475 local terms energy: -150.910079 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -21.926 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: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -410.946363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.946363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.946363 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -110.440 Base-Backbone interact. energy: -1.060 local terms energy: -143.222341 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -17.875 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -255.477575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477575 (E_RNA) where: Base-Base interactions energy: -131.543 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.639 local terms energy: -123.295477 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: 8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -742.076702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.076702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.076702 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -215.128 Base-Backbone interact. energy: -0.934 local terms energy: -242.637177 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -694.188844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.188844 (E_RNA) where: Base-Base interactions energy: -473.407 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.621 local terms energy: -220.160696 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -708.559364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.559364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.559364 (E_RNA) where: Base-Base interactions energy: -488.611 where: short stacking energy: -211.177 Base-Backbone interact. energy: -0.522 local terms energy: -219.426303 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -668.449452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.449452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.449452 (E_RNA) where: Base-Base interactions energy: -460.564 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.667 local terms energy: -207.218589 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -59.164 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: 452 Temperature: 1.100000 Total energy: -676.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.358035 (E_RNA) where: Base-Base interactions energy: -460.528 where: short stacking energy: -195.689 Base-Backbone interact. energy: -0.543 local terms energy: -215.286857 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -604.388069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388069 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.496 local terms energy: -179.982042 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.213 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -501.284243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.284243 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -157.916 Base-Backbone interact. energy: 0.794 local terms energy: -165.298151 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -39.151 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -388.941733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.941733 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -103.091 Base-Backbone interact. energy: -1.177 local terms energy: -149.008601 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -13.564 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -384.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702480 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -108.935 Base-Backbone interact. energy: -2.311 local terms energy: -144.760093 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.088 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -279.087983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.087983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.087983 (E_RNA) where: Base-Base interactions energy: -154.282 where: short stacking energy: -89.561 Base-Backbone interact. energy: 1.825 local terms energy: -126.631761 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -741.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.725175 (E_RNA) where: Base-Base interactions energy: -520.336 where: short stacking energy: -224.076 Base-Backbone interact. energy: -0.985 local terms energy: -220.403613 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -62.788 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -719.215140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.215140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.215140 (E_RNA) where: Base-Base interactions energy: -484.462 where: short stacking energy: -212.853 Base-Backbone interact. energy: -1.185 local terms energy: -233.568656 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -685.412187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.412187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.412187 (E_RNA) where: Base-Base interactions energy: -465.600 where: short stacking energy: -208.633 Base-Backbone interact. energy: -0.057 local terms energy: -219.754540 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -699.353797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.353797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.353797 (E_RNA) where: Base-Base interactions energy: -477.329 where: short stacking energy: -209.348 Base-Backbone interact. energy: -1.865 local terms energy: -220.159494 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -642.408750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.408750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.408750 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -195.133 Base-Backbone interact. energy: -1.773 local terms energy: -202.728813 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -626.457995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.457995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457995 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.645 local terms energy: -204.425880 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796576 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.642 local terms energy: -180.180687 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -48.307 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: 453 Temperature: 1.250000 Total energy: -411.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.201140 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -111.381 Base-Backbone interact. energy: -1.180 local terms energy: -145.349524 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -17.414 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -402.351976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.351976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.351976 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.918 local terms energy: -151.223728 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -8.868 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -265.542909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.542909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.542909 (E_RNA) where: Base-Base interactions energy: -151.035 where: short stacking energy: -67.020 Base-Backbone interact. energy: -1.291 local terms energy: -113.217739 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -755.926834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.926834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.926834 (E_RNA) where: Base-Base interactions energy: -526.707 where: short stacking energy: -218.448 Base-Backbone interact. energy: -0.337 local terms energy: -228.882346 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -63.137 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -717.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.603941 (E_RNA) where: Base-Base interactions energy: -484.595 where: short stacking energy: -204.286 Base-Backbone interact. energy: -0.897 local terms energy: -232.111965 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -720.430022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.430022 (E_RNA) where: Base-Base interactions energy: -496.531 where: short stacking energy: -223.160 Base-Backbone interact. energy: 0.367 local terms energy: -224.266521 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -693.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.691525 (E_RNA) where: Base-Base interactions energy: -471.143 where: short stacking energy: -203.630 Base-Backbone interact. energy: -0.526 local terms energy: -222.022095 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -61.685 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -621.540561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.540561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.540561 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -186.355 Base-Backbone interact. energy: -1.018 local terms energy: -185.715667 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -632.178312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.178312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.178312 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -184.954 Base-Backbone interact. energy: -0.891 local terms energy: -203.285457 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -55.216 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -495.445952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445952 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.920 local terms energy: -165.332275 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -424.693359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.693359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.693359 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.778 local terms energy: -150.965824 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -396.055825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.055825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.055825 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.537 local terms energy: -145.030281 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.420 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -261.635994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.635994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.635994 (E_RNA) where: Base-Base interactions energy: -139.806 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.270 local terms energy: -121.559336 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -737.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.185858 (E_RNA) where: Base-Base interactions energy: -503.010 where: short stacking energy: -224.384 Base-Backbone interact. energy: -1.717 local terms energy: -232.458703 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -73.324 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: 455 Temperature: 0.950000 Total energy: -711.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.640544 (E_RNA) where: Base-Base interactions energy: -497.976 where: short stacking energy: -219.434 Base-Backbone interact. energy: -0.179 local terms energy: -213.485279 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -65.195 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -717.334352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.334352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.334352 (E_RNA) where: Base-Base interactions energy: -502.242 where: short stacking energy: -207.778 Base-Backbone interact. energy: -1.597 local terms energy: -213.494779 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -67.561 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -686.571494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.571494 (E_RNA) where: Base-Base interactions energy: -478.198 where: short stacking energy: -203.000 Base-Backbone interact. energy: -1.194 local terms energy: -207.179467 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -57.880 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -611.866131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.866131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866131 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.559 local terms energy: -195.319754 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -614.018575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018575 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.505 local terms energy: -194.519429 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -527.907253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.907253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907253 (E_RNA) where: Base-Base interactions energy: -347.973 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.331 local terms energy: -179.603715 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.061 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -393.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.129224 (E_RNA) where: Base-Base interactions energy: -232.404 where: short stacking energy: -125.079 Base-Backbone interact. energy: 0.263 local terms energy: -160.988773 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -22.651 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -394.612413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.612413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612413 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -113.110 Base-Backbone interact. energy: -1.197 local terms energy: -146.349120 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -16.169 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -310.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.995129 (E_RNA) where: Base-Base interactions energy: -167.052 where: short stacking energy: -79.763 Base-Backbone interact. energy: -1.388 local terms energy: -142.554509 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -727.596041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.596041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.596041 (E_RNA) where: Base-Base interactions energy: -498.853 where: short stacking energy: -209.899 Base-Backbone interact. energy: -0.893 local terms energy: -227.850371 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -719.358310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.358310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.358310 (E_RNA) where: Base-Base interactions energy: -500.125 where: short stacking energy: -209.089 Base-Backbone interact. energy: -1.306 local terms energy: -217.927304 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -707.490054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.490054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.490054 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -220.553 Base-Backbone interact. energy: -0.647 local terms energy: -208.690709 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -693.893344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.893344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.893344 (E_RNA) where: Base-Base interactions energy: -476.423 where: short stacking energy: -208.037 Base-Backbone interact. energy: -0.489 local terms energy: -216.981405 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -637.870412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.870412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.870412 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -176.817 Base-Backbone interact. energy: -0.672 local terms energy: -185.849537 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -602.838687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838687 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.135 local terms energy: -184.133096 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -536.515768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.515768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515768 (E_RNA) where: Base-Base interactions energy: -358.843 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.247 local terms energy: -177.426264 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -419.310882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.310882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.310882 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.428 local terms energy: -154.210445 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -21.193 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -409.838991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.838991 (E_RNA) where: Base-Base interactions energy: -261.170 where: short stacking energy: -118.086 Base-Backbone interact. energy: -1.468 local terms energy: -147.200484 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.496 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -291.608886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.608886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.608886 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.145 local terms energy: -144.392323 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -740.862943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.862943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.862943 (E_RNA) where: Base-Base interactions energy: -504.283 where: short stacking energy: -224.161 Base-Backbone interact. energy: -0.768 local terms energy: -235.811930 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -66.524 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: 457 Temperature: 0.950000 Total energy: -708.644200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.644200 (E_RNA) where: Base-Base interactions energy: -492.351 where: short stacking energy: -201.753 Base-Backbone interact. energy: -2.148 local terms energy: -214.145881 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -725.145241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.145241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.145241 (E_RNA) where: Base-Base interactions energy: -505.455 where: short stacking energy: -209.824 Base-Backbone interact. energy: -0.852 local terms energy: -218.838489 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -698.365440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.365440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.365440 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -200.283 Base-Backbone interact. energy: -1.063 local terms energy: -211.963734 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -642.471324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.471324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.471324 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.587 local terms energy: -203.184085 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -609.341313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341313 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -167.417 Base-Backbone interact. energy: -1.236 local terms energy: -171.968972 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -520.724601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.724601 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.812 local terms energy: -177.199697 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -400.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.533040 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -115.807 Base-Backbone interact. energy: -1.513 local terms energy: -143.785237 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -368.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829340 (E_RNA) where: Base-Base interactions energy: -238.578 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.970 local terms energy: -129.281141 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -280.036374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036374 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.727 local terms energy: -142.095505 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -4.399 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -751.761447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761447 (E_RNA) where: Base-Base interactions energy: -527.828 where: short stacking energy: -223.253 Base-Backbone interact. energy: -1.166 local terms energy: -222.767522 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -695.812059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.812059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.812059 (E_RNA) where: Base-Base interactions energy: -481.444 where: short stacking energy: -210.889 Base-Backbone interact. energy: 1.521 local terms energy: -215.888756 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -710.118123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.118123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.118123 (E_RNA) where: Base-Base interactions energy: -494.091 where: short stacking energy: -214.118 Base-Backbone interact. energy: -2.333 local terms energy: -213.693250 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -703.581751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.581751 (E_RNA) where: Base-Base interactions energy: -502.583 where: short stacking energy: -194.267 Base-Backbone interact. energy: -1.308 local terms energy: -199.690979 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -633.033109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.033109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.033109 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.639 local terms energy: -203.582515 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -598.892460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892460 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -169.492 Base-Backbone interact. energy: -1.309 local terms energy: -199.986436 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -538.609814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.609814 (E_RNA) where: Base-Base interactions energy: -347.880 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.233 local terms energy: -190.497085 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -41.034 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -414.381132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.381132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.381132 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.616 local terms energy: -161.818435 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -399.696120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696120 (E_RNA) where: Base-Base interactions energy: -235.848 where: short stacking energy: -109.574 Base-Backbone interact. energy: 1.862 local terms energy: -165.709439 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -26.923 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -261.647887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.647887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.647887 (E_RNA) where: Base-Base interactions energy: -134.220 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.483 local terms energy: -126.944723 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -6.974 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -766.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.590615 (E_RNA) where: Base-Base interactions energy: -523.552 where: short stacking energy: -232.734 Base-Backbone interact. energy: -0.104 local terms energy: -242.934855 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -727.697358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.697358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.697358 (E_RNA) where: Base-Base interactions energy: -506.956 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.966 local terms energy: -219.775159 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -59.626 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: 459 Temperature: 1.000000 Total energy: -694.176871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.176871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.176871 (E_RNA) where: Base-Base interactions energy: -471.709 where: short stacking energy: -217.354 Base-Backbone interact. energy: -0.301 local terms energy: -222.166864 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -60.372 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -690.774098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.774098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.774098 (E_RNA) where: Base-Base interactions energy: -471.568 where: short stacking energy: -202.993 Base-Backbone interact. energy: -1.266 local terms energy: -217.939572 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -640.783175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.783175 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -186.449 Base-Backbone interact. energy: 0.007 local terms energy: -203.448933 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -551.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673910 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -164.061 Base-Backbone interact. energy: 0.388 local terms energy: -179.425660 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -589.285759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285759 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.514 local terms energy: -185.572825 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -42.482 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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -422.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.258915 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.616 local terms energy: -160.520477 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -31.193 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -374.067234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.067234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.067234 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -118.696 Base-Backbone interact. energy: -1.359 local terms energy: -134.865516 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.825 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -273.513641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.513641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.513641 (E_RNA) where: Base-Base interactions energy: -147.962 where: short stacking energy: -85.959 Base-Backbone interact. energy: -1.686 local terms energy: -123.866223 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -7.879 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -747.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.415574 (E_RNA) where: Base-Base interactions energy: -522.258 where: short stacking energy: -229.581 Base-Backbone interact. energy: -0.448 local terms energy: -224.710285 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -742.012136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.012136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012136 (E_RNA) where: Base-Base interactions energy: -514.433 where: short stacking energy: -217.099 Base-Backbone interact. energy: -0.644 local terms energy: -226.935255 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -695.448087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.448087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.448087 (E_RNA) where: Base-Base interactions energy: -476.106 where: short stacking energy: -209.973 Base-Backbone interact. energy: -0.034 local terms energy: -219.308397 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -701.274274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.274274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.274274 (E_RNA) where: Base-Base interactions energy: -472.764 where: short stacking energy: -204.186 Base-Backbone interact. energy: -1.008 local terms energy: -227.501810 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -629.436687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.436687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.436687 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -163.666 Base-Backbone interact. energy: -1.459 local terms energy: -206.131470 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -573.243936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243936 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -173.513 Base-Backbone interact. energy: -1.368 local terms energy: -191.781684 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -605.176770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176770 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -153.699 Base-Backbone interact. energy: -1.230 local terms energy: -194.851042 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -41.167 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -431.800967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.800967 (E_RNA) where: Base-Base interactions energy: -272.696 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.479 local terms energy: -158.625750 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -22.285 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -394.006732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.006732 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.120 local terms energy: -158.324903 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.469 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -278.016930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.016930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.016930 (E_RNA) where: Base-Base interactions energy: -153.452 where: short stacking energy: -74.742 Base-Backbone interact. energy: 2.982 local terms energy: -127.547116 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -4.414 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -753.713433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.713433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.713433 (E_RNA) where: Base-Base interactions energy: -523.817 where: short stacking energy: -230.291 Base-Backbone interact. energy: -1.588 local terms energy: -228.308316 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -717.066667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.066667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066667 (E_RNA) where: Base-Base interactions energy: -497.605 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.006 local terms energy: -219.455756 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -61.239 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -693.092803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092803 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -211.972 Base-Backbone interact. energy: -0.123 local terms energy: -222.056176 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -689.734826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.734826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.734826 (E_RNA) where: Base-Base interactions energy: -472.601 where: short stacking energy: -201.069 Base-Backbone interact. energy: -0.026 local terms energy: -217.107768 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -630.184417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.184417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.184417 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -176.101 Base-Backbone interact. energy: 0.269 local terms energy: -190.528789 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -40.887 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -610.769700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.769700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769700 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -178.006 Base-Backbone interact. energy: 0.633 local terms energy: -194.300059 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.414 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -535.300827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300827 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.577 local terms energy: -176.120046 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -50.055 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -464.480551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.480551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480551 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.207 local terms energy: -153.837989 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -348.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.418752 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.619 local terms energy: -140.731621 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -267.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.795646 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -86.660 Base-Backbone interact. energy: 0.217 local terms energy: -124.063163 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -747.391867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.391867 (E_RNA) where: Base-Base interactions energy: -506.320 where: short stacking energy: -212.979 Base-Backbone interact. energy: -1.128 local terms energy: -239.943548 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -720.301325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.301325 (E_RNA) where: Base-Base interactions energy: -498.916 where: short stacking energy: -220.639 Base-Backbone interact. energy: -0.485 local terms energy: -220.900683 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -685.162999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.162999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.162999 (E_RNA) where: Base-Base interactions energy: -465.527 where: short stacking energy: -215.735 Base-Backbone interact. energy: -0.038 local terms energy: -219.597538 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -58.918 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -689.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.884104 (E_RNA) where: Base-Base interactions energy: -464.913 where: short stacking energy: -190.856 Base-Backbone interact. energy: -1.131 local terms energy: -223.839277 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -647.018654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.018654 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -180.603 Base-Backbone interact. energy: 0.024 local terms energy: -210.058392 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -59.859 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -611.453348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.453348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453348 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -188.505 Base-Backbone interact. energy: -0.181 local terms energy: -181.277015 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -536.655250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655250 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -158.591 Base-Backbone interact. energy: -1.796 local terms energy: -156.700157 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -442.718647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718647 (E_RNA) where: Base-Base interactions energy: -274.034 where: short stacking energy: -136.559 Base-Backbone interact. energy: -1.920 local terms energy: -166.764152 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -362.922271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922271 (E_RNA) where: Base-Base interactions energy: -213.122 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.495 local terms energy: -149.305287 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.139 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -263.673255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.673255 (E_RNA) where: Base-Base interactions energy: -126.237 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.117 local terms energy: -137.319825 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -752.344951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.344951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.344951 (E_RNA) where: Base-Base interactions energy: -513.514 where: short stacking energy: -222.937 Base-Backbone interact. energy: -0.423 local terms energy: -238.407876 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -730.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.320892 (E_RNA) where: Base-Base interactions energy: -510.332 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.185 local terms energy: -219.803525 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -697.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.324599 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -222.279 Base-Backbone interact. energy: 1.079 local terms energy: -213.413868 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -665.750870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.750870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.750870 (E_RNA) where: Base-Base interactions energy: -453.222 where: short stacking energy: -198.110 Base-Backbone interact. energy: -0.180 local terms energy: -212.348171 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -57.998 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -656.438584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.438584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.438584 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -176.309 Base-Backbone interact. energy: -1.278 local terms energy: -219.443557 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -615.017054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.017054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017054 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -171.661 Base-Backbone interact. energy: -1.330 local terms energy: -193.631800 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -49.185 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -537.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999944 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -154.393 Base-Backbone interact. energy: 3.494 local terms energy: -172.161485 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -400.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.809566 (E_RNA) where: Base-Base interactions energy: -239.441 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.853 local terms energy: -160.515632 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -438.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.951361 (E_RNA) where: Base-Base interactions energy: -288.207 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.903 local terms energy: -149.840555 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -24.365 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -281.696038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.696038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.696038 (E_RNA) where: Base-Base interactions energy: -150.080 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.268 local terms energy: -131.348059 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -12.459 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: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -755.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.896984 (E_RNA) where: Base-Base interactions energy: -519.782 where: short stacking energy: -209.869 Base-Backbone interact. energy: -1.094 local terms energy: -235.020657 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -67.768 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -728.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.834563 (E_RNA) where: Base-Base interactions energy: -516.968 where: short stacking energy: -218.925 Base-Backbone interact. energy: -2.753 local terms energy: -209.114322 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -58.109 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -710.443109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.443109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.443109 (E_RNA) where: Base-Base interactions energy: -494.108 where: short stacking energy: -218.652 Base-Backbone interact. energy: -0.082 local terms energy: -216.253107 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -661.585536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.585536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.585536 (E_RNA) where: Base-Base interactions energy: -461.525 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.594 local terms energy: -199.466261 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -652.471500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.471500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.471500 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -176.604 Base-Backbone interact. energy: -1.469 local terms energy: -207.864327 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -612.455526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455526 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.780 local terms energy: -199.947908 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -42.707 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -525.246685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.246685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246685 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.382 local terms energy: -173.458041 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -421.217518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.217518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.217518 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -121.484 Base-Backbone interact. energy: 0.942 local terms energy: -153.589841 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -437.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.125887 (E_RNA) where: Base-Base interactions energy: -287.219 where: short stacking energy: -132.355 Base-Backbone interact. energy: 3.233 local terms energy: -153.139844 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -266.746369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.746369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.746369 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.800 local terms energy: -131.309939 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -9.213 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -755.287476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.287476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.287476 (E_RNA) where: Base-Base interactions energy: -532.618 where: short stacking energy: -222.939 Base-Backbone interact. energy: -1.170 local terms energy: -221.498680 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -731.743286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.743286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.743286 (E_RNA) where: Base-Base interactions energy: -499.206 where: short stacking energy: -210.966 Base-Backbone interact. energy: -1.044 local terms energy: -231.493248 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -62.956 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -691.744532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.744532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.744532 (E_RNA) where: Base-Base interactions energy: -463.856 where: short stacking energy: -201.403 Base-Backbone interact. energy: -0.050 local terms energy: -227.838841 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -665.358895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.358895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.358895 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.519 local terms energy: -194.744606 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -657.138715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.138715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.138715 (E_RNA) where: Base-Base interactions energy: -449.912 where: short stacking energy: -186.878 Base-Backbone interact. energy: -1.324 local terms energy: -205.902995 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -601.010489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010489 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.964 local terms energy: -199.560011 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -537.544688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544688 (E_RNA) where: Base-Base interactions energy: -342.168 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.669 local terms energy: -194.708456 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -473.931487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931487 (E_RNA) where: Base-Base interactions energy: -310.067 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.716 local terms energy: -163.148049 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -394.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.735890 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.601 local terms energy: -166.904505 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -263.003448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.003448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.003448 (E_RNA) where: Base-Base interactions energy: -146.702 where: short stacking energy: -73.196 Base-Backbone interact. energy: -0.801 local terms energy: -115.500146 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -751.482759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.482759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.482759 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -229.133 Base-Backbone interact. energy: -1.233 local terms energy: -230.073067 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -729.695971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.695971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.695971 (E_RNA) where: Base-Base interactions energy: -516.437 where: short stacking energy: -215.481 Base-Backbone interact. energy: -1.152 local terms energy: -212.107544 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -62.482 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: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -710.356344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.356344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.356344 (E_RNA) where: Base-Base interactions energy: -496.626 where: short stacking energy: -214.292 Base-Backbone interact. energy: 1.197 local terms energy: -214.927571 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -57.835 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -673.662671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.662671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.662671 (E_RNA) where: Base-Base interactions energy: -460.554 where: short stacking energy: -185.513 Base-Backbone interact. energy: -2.025 local terms energy: -211.084296 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -649.130833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.130833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.130833 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.100 local terms energy: -205.280722 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -604.948277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.948277 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -174.840 Base-Backbone interact. energy: -1.218 local terms energy: -202.420513 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -528.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531442 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.158 local terms energy: -166.417625 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -36.111 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -433.415469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.415469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.415469 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.026 local terms energy: -162.508452 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -381.172773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172773 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.572 local terms energy: -146.478922 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -269.092944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092944 (E_RNA) where: Base-Base interactions energy: -139.242 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.623 local terms energy: -129.228602 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -11.358 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: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -752.756185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.756185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.756185 (E_RNA) where: Base-Base interactions energy: -515.969 where: short stacking energy: -229.080 Base-Backbone interact. energy: -0.744 local terms energy: -236.043062 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -707.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.570163 (E_RNA) where: Base-Base interactions energy: -493.701 where: short stacking energy: -216.194 Base-Backbone interact. energy: 3.217 local terms energy: -217.086373 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -697.174902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.174902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.174902 (E_RNA) where: Base-Base interactions energy: -504.891 where: short stacking energy: -202.476 Base-Backbone interact. energy: -1.684 local terms energy: -190.599336 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -671.766074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.766074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.766074 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.644 local terms energy: -202.445469 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -665.364047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.364047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.364047 (E_RNA) where: Base-Base interactions energy: -455.956 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.337 local terms energy: -209.070638 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -603.404939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404939 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -181.801 Base-Backbone interact. energy: -0.561 local terms energy: -180.601294 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -552.690689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690689 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -162.199 Base-Backbone interact. energy: 2.172 local terms energy: -185.605804 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -414.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.679726 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.634 local terms energy: -157.478090 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -26.079 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -396.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540619 (E_RNA) where: Base-Base interactions energy: -250.602 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.079 local terms energy: -145.859447 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -24.661 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -247.328690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.328690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.328690 (E_RNA) where: Base-Base interactions energy: -114.977 where: short stacking energy: -68.728 Base-Backbone interact. energy: 1.848 local terms energy: -134.199662 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -2.489 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -759.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.342041 (E_RNA) where: Base-Base interactions energy: -526.171 where: short stacking energy: -218.668 Base-Backbone interact. energy: -0.951 local terms energy: -232.220032 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -58.142 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: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -714.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.652880 (E_RNA) where: Base-Base interactions energy: -488.546 where: short stacking energy: -206.086 Base-Backbone interact. energy: 0.228 local terms energy: -226.335026 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -698.288077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.288077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.288077 (E_RNA) where: Base-Base interactions energy: -487.634 where: short stacking energy: -212.378 Base-Backbone interact. energy: 1.178 local terms energy: -211.831909 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -63.409 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -687.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.963980 (E_RNA) where: Base-Base interactions energy: -464.673 where: short stacking energy: -195.472 Base-Backbone interact. energy: -2.611 local terms energy: -220.679509 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.574 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -656.420305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.420305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.420305 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -183.017 Base-Backbone interact. energy: 4.149 local terms energy: -210.892053 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -621.182167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.182167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.182167 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.725 local terms energy: -194.147181 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.727 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -537.017607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.017607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017607 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.415 local terms energy: -190.857359 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -421.830858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.830858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.830858 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -118.600 Base-Backbone interact. energy: -1.118 local terms energy: -161.634445 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -386.135319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.135319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.135319 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -96.560 Base-Backbone interact. energy: 0.278 local terms energy: -153.677690 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -19.614 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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -296.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.782827 (E_RNA) where: Base-Base interactions energy: -146.063 where: short stacking energy: -93.160 Base-Backbone interact. energy: 0.345 local terms energy: -151.064586 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -748.825936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.825936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.825936 (E_RNA) where: Base-Base interactions energy: -522.727 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.928 local terms energy: -225.170830 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -66.623 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: 469 Temperature: 0.950000 Total energy: -715.877897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.877897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.877897 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -211.089 Base-Backbone interact. energy: -0.609 local terms energy: -222.383444 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -60.153 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -701.911901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.911901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.911901 (E_RNA) where: Base-Base interactions energy: -480.539 where: short stacking energy: -207.459 Base-Backbone interact. energy: -0.467 local terms energy: -220.906037 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -681.785636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.785636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.785636 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -203.200 Base-Backbone interact. energy: -0.681 local terms energy: -211.921274 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -57.940 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -655.893590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.893590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.893590 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -190.783 Base-Backbone interact. energy: -0.375 local terms energy: -201.279697 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -587.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309654 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.688 local terms energy: -178.879664 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -529.245535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.245535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245535 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -149.904 Base-Backbone interact. energy: 2.403 local terms energy: -171.995940 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -456.956044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.956044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.956044 (E_RNA) where: Base-Base interactions energy: -286.585 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.453 local terms energy: -169.917649 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -416.575230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.575230 (E_RNA) where: Base-Base interactions energy: -277.966 where: short stacking energy: -125.827 Base-Backbone interact. energy: 1.235 local terms energy: -139.843277 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -280.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554077 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.381 local terms energy: -128.541892 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -738.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.964296 (E_RNA) where: Base-Base interactions energy: -501.646 where: short stacking energy: -223.952 Base-Backbone interact. energy: -0.728 local terms energy: -236.590830 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -730.589621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.589621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.589621 (E_RNA) where: Base-Base interactions energy: -496.816 where: short stacking energy: -210.357 Base-Backbone interact. energy: -0.325 local terms energy: -233.448472 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -689.825432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.825432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.825432 (E_RNA) where: Base-Base interactions energy: -480.188 where: short stacking energy: -201.918 Base-Backbone interact. energy: -1.626 local terms energy: -208.011273 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -54.926 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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -697.075864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.075864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.075864 (E_RNA) where: Base-Base interactions energy: -487.371 where: short stacking energy: -206.992 Base-Backbone interact. energy: 0.557 local terms energy: -210.261780 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -654.340040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.340040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.340040 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -196.559 Base-Backbone interact. energy: -0.201 local terms energy: -208.198595 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -57.716 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: 470 Temperature: 1.150000 Total energy: -620.263024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.263024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.263024 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.313 local terms energy: -203.988151 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -56.617 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -444.484340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.484340 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -138.029 Base-Backbone interact. energy: -1.224 local terms energy: -161.069732 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -503.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.703816 (E_RNA) where: Base-Base interactions energy: -332.337 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.361 local terms energy: -171.005592 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -28.816 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -406.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.378351 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.140 local terms energy: -148.492835 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -21.370 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -260.541635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.541635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.541635 (E_RNA) where: Base-Base interactions energy: -140.976 where: short stacking energy: -73.447 Base-Backbone interact. energy: 3.431 local terms energy: -122.996438 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -750.675009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.675009 (E_RNA) where: Base-Base interactions energy: -519.023 where: short stacking energy: -234.020 Base-Backbone interact. energy: 0.550 local terms energy: -232.201961 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -734.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.843139 (E_RNA) where: Base-Base interactions energy: -503.593 where: short stacking energy: -228.004 Base-Backbone interact. energy: 0.327 local terms energy: -231.577791 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -698.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.870486 (E_RNA) where: Base-Base interactions energy: -486.918 where: short stacking energy: -208.698 Base-Backbone interact. energy: -0.155 local terms energy: -211.797458 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -648.392034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.392034 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -188.972 Base-Backbone interact. energy: -0.717 local terms energy: -207.490982 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -52.541 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -684.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.168666 (E_RNA) where: Base-Base interactions energy: -467.922 where: short stacking energy: -190.267 Base-Backbone interact. energy: -0.585 local terms energy: -215.661825 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -603.164304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164304 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -172.614 Base-Backbone interact. energy: -1.005 local terms energy: -195.112976 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -441.335020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.335020 (E_RNA) where: Base-Base interactions energy: -289.334 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.280 local terms energy: -151.721190 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -492.485301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.485301 (E_RNA) where: Base-Base interactions energy: -333.275 where: short stacking energy: -135.388 Base-Backbone interact. energy: 1.126 local terms energy: -160.336147 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -33.152 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -375.086132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.086132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.086132 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -95.337 Base-Backbone interact. energy: -1.952 local terms energy: -154.707135 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -198.084455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.084455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.084455 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -71.348 Base-Backbone interact. energy: -0.783 local terms energy: -112.190395 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -736.484089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.484089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.484089 (E_RNA) where: Base-Base interactions energy: -500.258 where: short stacking energy: -215.517 Base-Backbone interact. energy: 0.025 local terms energy: -236.250504 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -70.327 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -708.397162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.397162 (E_RNA) where: Base-Base interactions energy: -487.827 where: short stacking energy: -224.379 Base-Backbone interact. energy: -0.670 local terms energy: -219.900331 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -691.748788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.748788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.748788 (E_RNA) where: Base-Base interactions energy: -474.244 where: short stacking energy: -210.953 Base-Backbone interact. energy: -1.122 local terms energy: -216.382692 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -640.223371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.223371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.223371 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -181.116 Base-Backbone interact. energy: -0.241 local terms energy: -204.561270 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -653.484770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.484770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.484770 (E_RNA) where: Base-Base interactions energy: -443.680 where: short stacking energy: -190.598 Base-Backbone interact. energy: 1.628 local terms energy: -211.432416 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -578.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825476 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.039 local terms energy: -185.005108 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -39.190 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -524.883833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.883833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883833 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.778 local terms energy: -167.567655 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -419.207956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.207956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207956 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -125.877 Base-Backbone interact. energy: 2.008 local terms energy: -159.232766 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -387.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526151 (E_RNA) where: Base-Base interactions energy: -228.864 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.268 local terms energy: -158.394372 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -27.314 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -181.097034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.097034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.097034 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -56.942 Base-Backbone interact. energy: -0.451 local terms energy: -108.566460 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: 5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -737.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.158472 (E_RNA) where: Base-Base interactions energy: -510.698 where: short stacking energy: -231.130 Base-Backbone interact. energy: 1.953 local terms energy: -228.414037 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -717.640383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.640383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.640383 (E_RNA) where: Base-Base interactions energy: -490.505 where: short stacking energy: -216.652 Base-Backbone interact. energy: -0.302 local terms energy: -226.833575 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -61.749 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: 473 Temperature: 1.000000 Total energy: -684.563020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.563020 (E_RNA) where: Base-Base interactions energy: -472.634 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.880 local terms energy: -211.049115 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -59.357 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -677.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.665112 (E_RNA) where: Base-Base interactions energy: -465.985 where: short stacking energy: -202.812 Base-Backbone interact. energy: -0.505 local terms energy: -211.174974 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -63.937 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -632.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.658352 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.561 local terms energy: -199.313377 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -49.091 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -584.343574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343574 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.247 local terms energy: -187.723239 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.367 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -535.656202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.656202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656202 (E_RNA) where: Base-Base interactions energy: -345.376 where: short stacking energy: -149.706 Base-Backbone interact. energy: 0.283 local terms energy: -190.562962 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -41.889 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -378.064722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.064722 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -101.181 Base-Backbone interact. energy: -1.259 local terms energy: -149.292616 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -369.035852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.035852 (E_RNA) where: Base-Base interactions energy: -219.356 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.733 local terms energy: -148.946846 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -185.193243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.193243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.193243 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -56.958 Base-Backbone interact. energy: -1.044 local terms energy: -122.654947 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -720.198325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.198325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.198325 (E_RNA) where: Base-Base interactions energy: -489.764 where: short stacking energy: -209.934 Base-Backbone interact. energy: -0.439 local terms energy: -229.995082 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -62.283 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -725.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424231 (E_RNA) where: Base-Base interactions energy: -497.197 where: short stacking energy: -218.168 Base-Backbone interact. energy: 0.299 local terms energy: -228.525736 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -707.545575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.545575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.545575 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -211.584 Base-Backbone interact. energy: -0.543 local terms energy: -231.662648 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -69.408 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -658.717948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.717948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.717948 (E_RNA) where: Base-Base interactions energy: -457.908 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.461 local terms energy: -200.349302 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -642.916417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.916417 (E_RNA) where: Base-Base interactions energy: -449.106 where: short stacking energy: -195.998 Base-Backbone interact. energy: -1.979 local terms energy: -191.830939 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -601.058799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058799 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.822 local terms energy: -203.507151 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -525.686575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.686575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686575 (E_RNA) where: Base-Base interactions energy: -338.637 where: short stacking energy: -145.388 Base-Backbone interact. energy: 2.589 local terms energy: -189.639036 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -37.860 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -400.138577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.138577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.138577 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -109.022 Base-Backbone interact. energy: -0.693 local terms energy: -145.141923 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -398.040086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.040086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040086 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -124.504 Base-Backbone interact. energy: 1.183 local terms energy: -148.373025 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -24.300 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: 474 Temperature: 1.350000 Total energy: -199.767332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.767332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.767332 (E_RNA) where: Base-Base interactions energy: -66.098 where: short stacking energy: -54.865 Base-Backbone interact. energy: -1.810 local terms energy: -131.859941 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: 0.818 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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -713.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.847993 (E_RNA) where: Base-Base interactions energy: -492.603 where: short stacking energy: -212.280 Base-Backbone interact. energy: 0.157 local terms energy: -221.402047 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -723.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.181398 (E_RNA) where: Base-Base interactions energy: -496.805 where: short stacking energy: -214.607 Base-Backbone interact. energy: -1.575 local terms energy: -224.801244 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -59.693 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -722.852255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.852255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.852255 (E_RNA) where: Base-Base interactions energy: -493.934 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.854 local terms energy: -228.063685 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -677.225074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.225074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.225074 (E_RNA) where: Base-Base interactions energy: -463.027 where: short stacking energy: -204.506 Base-Backbone interact. energy: -0.691 local terms energy: -213.506838 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -648.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.299000 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -177.770 Base-Backbone interact. energy: 0.962 local terms energy: -213.045419 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -530.679805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679805 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.173 local terms energy: -170.070553 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -573.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778958 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -163.175 Base-Backbone interact. energy: 0.929 local terms energy: -182.877610 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -418.436063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.436063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.436063 (E_RNA) where: Base-Base interactions energy: -264.538 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.739 local terms energy: -153.159345 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -23.373 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -333.601317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.601317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.601317 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -97.178 Base-Backbone interact. energy: -0.427 local terms energy: -132.838029 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -194.403173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.403173 (E_RNA) where: Base-Base interactions energy: -75.713 where: short stacking energy: -62.273 Base-Backbone interact. energy: 0.052 local terms energy: -118.742206 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -725.919457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.919457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.919457 (E_RNA) where: Base-Base interactions energy: -488.688 where: short stacking energy: -207.864 Base-Backbone interact. energy: -0.783 local terms energy: -236.447974 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -58.105 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -718.062260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.062260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.062260 (E_RNA) where: Base-Base interactions energy: -484.783 where: short stacking energy: -210.073 Base-Backbone interact. energy: 0.348 local terms energy: -233.627354 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -708.452644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.452644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.452644 (E_RNA) where: Base-Base interactions energy: -488.494 where: short stacking energy: -209.648 Base-Backbone interact. energy: -0.862 local terms energy: -219.096066 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -675.870354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.870354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.870354 (E_RNA) where: Base-Base interactions energy: -460.376 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.648 local terms energy: -214.846129 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -643.228399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.228399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.228399 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -196.475 Base-Backbone interact. energy: -1.045 local terms energy: -198.642717 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.822233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822233 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -171.817 Base-Backbone interact. energy: -1.859 local terms energy: -189.657151 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -50.090 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -553.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334464 (E_RNA) where: Base-Base interactions energy: -361.883 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.637 local terms energy: -190.814902 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -401.320212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320212 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -117.527 Base-Backbone interact. energy: -1.253 local terms energy: -143.881591 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -16.593 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -278.898662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.898662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.898662 (E_RNA) where: Base-Base interactions energy: -162.018 where: short stacking energy: -92.434 Base-Backbone interact. energy: 0.592 local terms energy: -117.473077 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -209.726728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726728 (E_RNA) where: Base-Base interactions energy: -79.126 where: short stacking energy: -72.577 Base-Backbone interact. energy: -1.015 local terms energy: -129.585824 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.538 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -725.487639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.487639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.487639 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -219.196 Base-Backbone interact. energy: -0.480 local terms energy: -219.091763 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -56.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -716.584361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.584361 (E_RNA) where: Base-Base interactions energy: -494.697 where: short stacking energy: -218.851 Base-Backbone interact. energy: -0.380 local terms energy: -221.507608 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -700.365760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.365760 (E_RNA) where: Base-Base interactions energy: -472.608 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.166 local terms energy: -227.591497 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -61.242 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -699.800767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.800767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.800767 (E_RNA) where: Base-Base interactions energy: -490.909 where: short stacking energy: -191.081 Base-Backbone interact. energy: -0.750 local terms energy: -208.142030 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -642.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893018 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -177.222 Base-Backbone interact. energy: 0.497 local terms energy: -201.063852 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -592.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777069 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.239 local terms energy: -190.731619 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -540.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610551 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -149.714 Base-Backbone interact. energy: 0.991 local terms energy: -183.522063 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -39.955 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -409.535821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535821 (E_RNA) where: Base-Base interactions energy: -248.881 where: short stacking energy: -114.155 Base-Backbone interact. energy: -1.196 local terms energy: -159.458893 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -281.609590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609590 (E_RNA) where: Base-Base interactions energy: -135.002 where: short stacking energy: -82.230 Base-Backbone interact. energy: 0.921 local terms energy: -147.528500 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -11.001 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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -184.116175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.116175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116175 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -62.740 Base-Backbone interact. energy: 0.724 local terms energy: -118.505355 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -740.204517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.204517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.204517 (E_RNA) where: Base-Base interactions energy: -501.472 where: short stacking energy: -227.715 Base-Backbone interact. energy: -1.047 local terms energy: -237.685562 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -709.870030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.870030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.870030 (E_RNA) where: Base-Base interactions energy: -492.631 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.616 local terms energy: -216.622854 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -726.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.413918 (E_RNA) where: Base-Base interactions energy: -501.811 where: short stacking energy: -223.503 Base-Backbone interact. energy: -0.408 local terms energy: -224.194651 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -67.966 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -690.809964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.809964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.809964 (E_RNA) where: Base-Base interactions energy: -466.821 where: short stacking energy: -200.529 Base-Backbone interact. energy: 0.536 local terms energy: -224.525305 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -643.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.480185 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -191.125 Base-Backbone interact. energy: -0.368 local terms energy: -204.573540 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -583.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000504 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.160 local terms energy: -174.404518 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -526.384329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.384329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384329 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -148.448 Base-Backbone interact. energy: -2.306 local terms energy: -180.196129 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -37.430 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -417.768314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.768314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.768314 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -120.876 Base-Backbone interact. energy: 0.067 local terms energy: -149.887720 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -22.728 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -290.079343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.079343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079343 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.433 local terms energy: -132.722102 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -194.842269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.842269 (E_RNA) where: Base-Base interactions energy: -78.753 where: short stacking energy: -69.253 Base-Backbone interact. energy: 1.053 local terms energy: -117.142698 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -723.921534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.921534 (E_RNA) where: Base-Base interactions energy: -495.092 where: short stacking energy: -221.784 Base-Backbone interact. energy: -2.058 local terms energy: -226.770967 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -709.106124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.106124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.106124 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -208.914 Base-Backbone interact. energy: -0.650 local terms energy: -222.136073 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -689.560244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.560244 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -209.684 Base-Backbone interact. energy: -0.990 local terms energy: -217.178909 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -684.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.306796 (E_RNA) where: Base-Base interactions energy: -478.698 where: short stacking energy: -199.112 Base-Backbone interact. energy: -0.268 local terms energy: -205.340776 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -621.312687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.312687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.312687 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.649 local terms energy: -192.985072 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -595.944861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944861 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.226 local terms energy: -184.398743 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -542.861960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861960 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -154.849 Base-Backbone interact. energy: 0.013 local terms energy: -193.124231 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -421.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.025385 (E_RNA) where: Base-Base interactions energy: -280.853 where: short stacking energy: -136.756 Base-Backbone interact. energy: 0.415 local terms energy: -140.587533 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -307.798612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.798612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798612 (E_RNA) where: Base-Base interactions energy: -183.326 where: short stacking energy: -100.698 Base-Backbone interact. energy: -1.283 local terms energy: -123.190097 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -193.809728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.809728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.809728 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -59.802 Base-Backbone interact. energy: 1.676 local terms energy: -133.540844 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -0.612 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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -732.763081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.763081 (E_RNA) where: Base-Base interactions energy: -496.460 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.618 local terms energy: -235.684755 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -707.495964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.495964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.495964 (E_RNA) where: Base-Base interactions energy: -485.195 where: short stacking energy: -208.025 Base-Backbone interact. energy: -0.335 local terms energy: -221.965718 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -705.853918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.853918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.853918 (E_RNA) where: Base-Base interactions energy: -485.966 where: short stacking energy: -225.805 Base-Backbone interact. energy: -1.405 local terms energy: -218.482851 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -57.909 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: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -673.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.289353 (E_RNA) where: Base-Base interactions energy: -461.878 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.144 local terms energy: -211.267419 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -58.531 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -614.953824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.953824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.953824 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -175.643 Base-Backbone interact. energy: 1.022 local terms energy: -203.008287 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -603.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322248 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -170.091 Base-Backbone interact. energy: 0.982 local terms energy: -179.909936 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -43.392 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -538.684652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684652 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -168.023 Base-Backbone interact. energy: 0.870 local terms energy: -190.391478 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -447.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.383807 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -134.143 Base-Backbone interact. energy: -2.108 local terms energy: -174.729039 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -31.237 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -263.147949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.147949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.147949 (E_RNA) where: Base-Base interactions energy: -138.529 where: short stacking energy: -76.095 Base-Backbone interact. energy: 2.928 local terms energy: -127.546981 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -184.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025865 (E_RNA) where: Base-Base interactions energy: -67.011 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.773 local terms energy: -116.242038 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -734.132546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.132546 (E_RNA) where: Base-Base interactions energy: -499.910 where: short stacking energy: -238.319 Base-Backbone interact. energy: -0.829 local terms energy: -233.392556 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -727.778174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.778174 (E_RNA) where: Base-Base interactions energy: -497.271 where: short stacking energy: -201.814 Base-Backbone interact. energy: -1.280 local terms energy: -229.227250 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -672.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.981284 (E_RNA) where: Base-Base interactions energy: -470.798 where: short stacking energy: -188.128 Base-Backbone interact. energy: -1.337 local terms energy: -200.845418 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.667 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -695.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.335779 (E_RNA) where: Base-Base interactions energy: -482.108 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.728 local terms energy: -212.500009 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -649.284216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.284216 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.763 local terms energy: -213.251425 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -50.909 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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -617.413501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.413501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.413501 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.704 local terms energy: -173.450176 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -45.405 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -515.002981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.002981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.002981 (E_RNA) where: Base-Base interactions energy: -342.601 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.821 local terms energy: -171.580315 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.077 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -443.394277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.394277 (E_RNA) where: Base-Base interactions energy: -279.457 where: short stacking energy: -131.465 Base-Backbone interact. energy: 0.353 local terms energy: -164.290126 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -30.247 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -288.360015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.360015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.360015 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -78.988 Base-Backbone interact. energy: -1.974 local terms energy: -143.139178 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -232.194353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.194353 (E_RNA) where: Base-Base interactions energy: -115.633 where: short stacking energy: -59.548 Base-Backbone interact. energy: -1.188 local terms energy: -115.374190 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: 5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -732.298718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.298718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.298718 (E_RNA) where: Base-Base interactions energy: -510.472 where: short stacking energy: -227.063 Base-Backbone interact. energy: -0.079 local terms energy: -221.746782 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -729.496655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.496655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.496655 (E_RNA) where: Base-Base interactions energy: -512.399 where: short stacking energy: -213.232 Base-Backbone interact. energy: 0.455 local terms energy: -217.552647 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -703.089178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.089178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.089178 (E_RNA) where: Base-Base interactions energy: -476.369 where: short stacking energy: -208.932 Base-Backbone interact. energy: -0.682 local terms energy: -226.038386 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -651.064253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.064253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.064253 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -186.410 Base-Backbone interact. energy: -0.504 local terms energy: -198.950115 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -643.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.357787 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -192.858 Base-Backbone interact. energy: -0.920 local terms energy: -192.408149 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -611.702219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.702219 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.646 local terms energy: -173.941835 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -520.275616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275616 (E_RNA) where: Base-Base interactions energy: -332.930 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.707 local terms energy: -186.638717 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -424.950742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.950742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.950742 (E_RNA) where: Base-Base interactions energy: -253.574 where: short stacking energy: -113.543 Base-Backbone interact. energy: -1.884 local terms energy: -169.492134 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -326.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.864278 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -93.459 Base-Backbone interact. energy: 1.207 local terms energy: -138.771916 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -228.455733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.455733 (E_RNA) where: Base-Base interactions energy: -105.045 where: short stacking energy: -65.675 Base-Backbone interact. energy: -1.529 local terms energy: -121.881942 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: 2.778 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -738.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.846126 (E_RNA) where: Base-Base interactions energy: -507.361 where: short stacking energy: -231.371 Base-Backbone interact. energy: 0.773 local terms energy: -232.257913 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -64.377 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -734.710991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.710991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.710991 (E_RNA) where: Base-Base interactions energy: -509.492 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.726 local terms energy: -224.493780 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -701.269005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.269005 (E_RNA) where: Base-Base interactions energy: -471.057 where: short stacking energy: -191.946 Base-Backbone interact. energy: -0.326 local terms energy: -229.886193 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -677.202979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.202979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.202979 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.861 local terms energy: -212.596887 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -635.779901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.779901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.779901 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -176.932 Base-Backbone interact. energy: 0.180 local terms energy: -195.780925 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -49.737 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -590.568600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568600 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.621 local terms energy: -201.034978 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -44.769 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -513.514712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514712 (E_RNA) where: Base-Base interactions energy: -323.231 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.410 local terms energy: -189.874331 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -37.284 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -407.560080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.560080 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -122.294 Base-Backbone interact. energy: 2.178 local terms energy: -155.576051 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -308.505437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.505437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505437 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -115.506 Base-Backbone interact. energy: 2.565 local terms energy: -119.591396 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -3.914 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -189.974654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.974654 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.655 local terms energy: -112.193418 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: 0.740 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: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -745.562457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.562457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.562457 (E_RNA) where: Base-Base interactions energy: -516.250 where: short stacking energy: -213.499 Base-Backbone interact. energy: -0.700 local terms energy: -228.613114 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -732.327251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.327251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.327251 (E_RNA) where: Base-Base interactions energy: -503.288 where: short stacking energy: -215.983 Base-Backbone interact. energy: -0.727 local terms energy: -228.312012 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -59.767 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -702.945440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.945440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.945440 (E_RNA) where: Base-Base interactions energy: -487.160 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.700 local terms energy: -215.085382 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -683.001099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.001099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.001099 (E_RNA) where: Base-Base interactions energy: -468.615 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.755 local terms energy: -213.631382 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -646.582876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.582876 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -186.443 Base-Backbone interact. energy: -0.770 local terms energy: -199.962261 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -594.100650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100650 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -181.639 Base-Backbone interact. energy: -0.755 local terms energy: -190.747344 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -47.448 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -524.602955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602955 (E_RNA) where: Base-Base interactions energy: -342.714 where: short stacking energy: -130.236 Base-Backbone interact. energy: -0.018 local terms energy: -181.870070 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -389.979072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.979072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979072 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.740 local terms energy: -140.246370 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -323.919860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.919860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919860 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.573 local terms energy: -147.217886 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -193.186797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.186797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.186797 (E_RNA) where: Base-Base interactions energy: -78.202 where: short stacking energy: -65.388 Base-Backbone interact. energy: 1.159 local terms energy: -116.144215 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: 6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -754.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.133910 (E_RNA) where: Base-Base interactions energy: -523.339 where: short stacking energy: -230.086 Base-Backbone interact. energy: 0.448 local terms energy: -231.242839 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -723.874344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.874344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.874344 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -217.148 Base-Backbone interact. energy: -0.567 local terms energy: -225.829593 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -65.688 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -698.238929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.238929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.238929 (E_RNA) where: Base-Base interactions energy: -480.436 where: short stacking energy: -207.416 Base-Backbone interact. energy: -0.898 local terms energy: -216.905322 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -703.250115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.250115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250115 (E_RNA) where: Base-Base interactions energy: -481.791 where: short stacking energy: -196.342 Base-Backbone interact. energy: -1.506 local terms energy: -219.953348 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -61.820 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -648.044736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.044736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.044736 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.795 local terms energy: -212.541853 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -526.521771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521771 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -156.048 Base-Backbone interact. energy: -1.164 local terms energy: -178.163905 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.736 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -590.295732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295732 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -176.764 Base-Backbone interact. energy: -1.730 local terms energy: -199.195996 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -426.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.696644 (E_RNA) where: Base-Base interactions energy: -261.196 where: short stacking energy: -123.318 Base-Backbone interact. energy: 1.960 local terms energy: -167.460652 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -31.585 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -282.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.042533 (E_RNA) where: Base-Base interactions energy: -137.914 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.446 local terms energy: -143.682705 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -191.963956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.963956 (E_RNA) where: Base-Base interactions energy: -76.579 where: short stacking energy: -67.915 Base-Backbone interact. energy: 1.411 local terms energy: -116.796136 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -741.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.929498 (E_RNA) where: Base-Base interactions energy: -510.835 where: short stacking energy: -206.455 Base-Backbone interact. energy: -1.673 local terms energy: -229.421898 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -64.452 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -727.862247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.862247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.862247 (E_RNA) where: Base-Base interactions energy: -503.492 where: short stacking energy: -210.669 Base-Backbone interact. energy: -0.405 local terms energy: -223.964887 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -62.078 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -699.797311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.797311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.797311 (E_RNA) where: Base-Base interactions energy: -482.830 where: short stacking energy: -205.965 Base-Backbone interact. energy: 0.127 local terms energy: -217.093961 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -708.427445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.427445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.427445 (E_RNA) where: Base-Base interactions energy: -487.783 where: short stacking energy: -215.391 Base-Backbone interact. energy: -0.586 local terms energy: -220.058136 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -648.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.968161 (E_RNA) where: Base-Base interactions energy: -450.486 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.065 local terms energy: -198.417801 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -540.281502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281502 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.106 local terms energy: -181.296421 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -42.905 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: 486 Temperature: 1.200000 Total energy: -584.524956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524956 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.591 local terms energy: -172.903544 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -400.215484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.215484 (E_RNA) where: Base-Base interactions energy: -273.876 where: short stacking energy: -112.628 Base-Backbone interact. energy: -1.448 local terms energy: -124.891917 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -285.825647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.825647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825647 (E_RNA) where: Base-Base interactions energy: -150.792 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.393 local terms energy: -134.641080 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -11.338 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -229.842103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.842103 (E_RNA) where: Base-Base interactions energy: -111.300 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.959 local terms energy: -117.582998 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -754.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.511318 (E_RNA) where: Base-Base interactions energy: -525.891 where: short stacking energy: -212.265 Base-Backbone interact. energy: -2.639 local terms energy: -225.981297 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -706.990079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.990079 (E_RNA) where: Base-Base interactions energy: -474.218 where: short stacking energy: -206.588 Base-Backbone interact. energy: -0.445 local terms energy: -232.326721 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -59.953 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -709.956353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.956353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956353 (E_RNA) where: Base-Base interactions energy: -476.197 where: short stacking energy: -212.393 Base-Backbone interact. energy: -0.630 local terms energy: -233.129366 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -698.930290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.930290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.930290 (E_RNA) where: Base-Base interactions energy: -485.668 where: short stacking energy: -188.675 Base-Backbone interact. energy: -1.141 local terms energy: -212.120505 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -623.393925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.393925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.393925 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -151.288 Base-Backbone interact. energy: -1.878 local terms energy: -191.775701 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.692 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -598.414373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414373 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -159.228 Base-Backbone interact. energy: 0.306 local terms energy: -185.196726 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -37.969 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: 487 Temperature: 1.200000 Total energy: -536.915213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915213 (E_RNA) where: Base-Base interactions energy: -351.398 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.175 local terms energy: -185.341951 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -480.936582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936582 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.357 local terms energy: -162.172175 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -281.408707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.408707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.408707 (E_RNA) where: Base-Base interactions energy: -147.483 where: short stacking energy: -70.214 Base-Backbone interact. energy: 4.660 local terms energy: -138.586087 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.045 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -201.666546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.666546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666546 (E_RNA) where: Base-Base interactions energy: -84.626 where: short stacking energy: -65.438 Base-Backbone interact. energy: 0.661 local terms energy: -117.702070 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.247 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -735.405654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.405654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.405654 (E_RNA) where: Base-Base interactions energy: -516.599 where: short stacking energy: -219.747 Base-Backbone interact. energy: -1.810 local terms energy: -216.996535 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -736.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.370055 (E_RNA) where: Base-Base interactions energy: -511.082 where: short stacking energy: -218.429 Base-Backbone interact. energy: -3.252 local terms energy: -222.036084 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -63.097 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -710.320025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.320025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.320025 (E_RNA) where: Base-Base interactions energy: -497.128 where: short stacking energy: -216.695 Base-Backbone interact. energy: 0.625 local terms energy: -213.817935 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -61.627 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: 488 Temperature: 1.050000 Total energy: -688.264860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.264860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.264860 (E_RNA) where: Base-Base interactions energy: -466.822 where: short stacking energy: -206.358 Base-Backbone interact. energy: -0.168 local terms energy: -221.274836 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -620.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.437047 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -193.146 Base-Backbone interact. energy: -0.615 local terms energy: -188.387772 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -632.557770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.557770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.557770 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -175.158 Base-Backbone interact. energy: 0.314 local terms energy: -204.808263 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -540.449401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449401 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.492 local terms energy: -188.111568 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -446.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.914296 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -127.712 Base-Backbone interact. energy: 1.273 local terms energy: -138.788558 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -302.346177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.346177 (E_RNA) where: Base-Base interactions energy: -172.439 where: short stacking energy: -109.056 Base-Backbone interact. energy: -1.605 local terms energy: -128.301554 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.786 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -190.942613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.942613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.942613 (E_RNA) where: Base-Base interactions energy: -93.294 where: short stacking energy: -60.300 Base-Backbone interact. energy: 1.995 local terms energy: -99.644464 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: 6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -724.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.059702 (E_RNA) where: Base-Base interactions energy: -496.008 where: short stacking energy: -210.341 Base-Backbone interact. energy: -1.717 local terms energy: -226.335448 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -59.129 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -719.498209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.498209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.498209 (E_RNA) where: Base-Base interactions energy: -501.875 where: short stacking energy: -207.841 Base-Backbone interact. energy: -3.355 local terms energy: -214.268205 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -718.472874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.472874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.472874 (E_RNA) where: Base-Base interactions energy: -494.605 where: short stacking energy: -218.990 Base-Backbone interact. energy: -0.008 local terms energy: -223.860659 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -61.178 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -700.095932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.095932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.095932 (E_RNA) where: Base-Base interactions energy: -483.364 where: short stacking energy: -200.815 Base-Backbone interact. energy: 0.227 local terms energy: -216.958808 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -615.227682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227682 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.386 local terms energy: -185.990493 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -598.447404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447404 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.964 local terms energy: -189.034411 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -513.275807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275807 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.528 local terms energy: -172.886419 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -461.258434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.258434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.258434 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -126.129 Base-Backbone interact. energy: 0.587 local terms energy: -169.327113 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -34.273 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -301.118889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.118889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.118889 (E_RNA) where: Base-Base interactions energy: -160.294 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.428 local terms energy: -140.396936 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -228.825754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.825754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.825754 (E_RNA) where: Base-Base interactions energy: -120.346 where: short stacking energy: -64.173 Base-Backbone interact. energy: -1.161 local terms energy: -107.318922 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: 1.897 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -730.555267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.555267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.555267 (E_RNA) where: Base-Base interactions energy: -506.541 where: short stacking energy: -217.818 Base-Backbone interact. energy: -3.494 local terms energy: -220.520626 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -697.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195798 (E_RNA) where: Base-Base interactions energy: -473.385 where: short stacking energy: -197.426 Base-Backbone interact. energy: 1.880 local terms energy: -225.690328 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -714.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.317904 (E_RNA) where: Base-Base interactions energy: -495.447 where: short stacking energy: -206.864 Base-Backbone interact. energy: -0.361 local terms energy: -218.509468 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -687.870767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.870767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.870767 (E_RNA) where: Base-Base interactions energy: -464.355 where: short stacking energy: -200.302 Base-Backbone interact. energy: -1.336 local terms energy: -222.180145 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -630.646049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.646049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646049 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -171.064 Base-Backbone interact. energy: 3.782 local terms energy: -200.270951 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -51.688 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -639.983963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.983963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.983963 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -184.264 Base-Backbone interact. energy: 1.232 local terms energy: -192.152268 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.759 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -534.682920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682920 (E_RNA) where: Base-Base interactions energy: -356.927 where: short stacking energy: -154.336 Base-Backbone interact. energy: 0.170 local terms energy: -177.926048 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -484.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110086 (E_RNA) where: Base-Base interactions energy: -319.310 where: short stacking energy: -129.724 Base-Backbone interact. energy: 1.113 local terms energy: -165.912443 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -316.963515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.963515 (E_RNA) where: Base-Base interactions energy: -185.222 where: short stacking energy: -81.021 Base-Backbone interact. energy: 4.628 local terms energy: -136.369776 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -269.493063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.493063 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -71.537 Base-Backbone interact. energy: -1.232 local terms energy: -116.752170 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -721.389513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.389513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.389513 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -208.936 Base-Backbone interact. energy: -0.501 local terms energy: -231.852592 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -58.498 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -722.176646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.176646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.176646 (E_RNA) where: Base-Base interactions energy: -509.896 where: short stacking energy: -225.479 Base-Backbone interact. energy: -0.535 local terms energy: -211.745929 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -61.069 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -690.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.963681 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -200.635 Base-Backbone interact. energy: -0.269 local terms energy: -208.431067 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -701.400166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.400166 (E_RNA) where: Base-Base interactions energy: -472.879 where: short stacking energy: -209.823 Base-Backbone interact. energy: -0.205 local terms energy: -228.316619 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -644.647565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.647565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.647565 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -185.961 Base-Backbone interact. energy: -1.332 local terms energy: -196.337358 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -600.253216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253216 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -163.553 Base-Backbone interact. energy: -2.611 local terms energy: -185.326626 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -520.780023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780023 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.398 local terms energy: -182.297137 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -477.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.426444 (E_RNA) where: Base-Base interactions energy: -320.978 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.695 local terms energy: -154.752800 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -31.975 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -277.980876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.980876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.980876 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -82.772 Base-Backbone interact. energy: -2.932 local terms energy: -124.021583 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -290.118834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.118834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.118834 (E_RNA) where: Base-Base interactions energy: -159.679 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.608 local terms energy: -129.831974 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -736.247620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.247620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.247620 (E_RNA) where: Base-Base interactions energy: -495.962 where: short stacking energy: -218.454 Base-Backbone interact. energy: -0.468 local terms energy: -239.817585 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -719.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.820881 (E_RNA) where: Base-Base interactions energy: -498.394 where: short stacking energy: -211.116 Base-Backbone interact. energy: -1.297 local terms energy: -220.129924 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -58.702 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: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -703.389818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.389818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.389818 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -200.816 Base-Backbone interact. energy: -0.428 local terms energy: -230.931064 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -689.344808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.344808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.344808 (E_RNA) where: Base-Base interactions energy: -477.703 where: short stacking energy: -216.944 Base-Backbone interact. energy: -0.184 local terms energy: -211.458344 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -61.994 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -606.550204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550204 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -176.291 Base-Backbone interact. energy: 0.262 local terms energy: -185.960511 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -627.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.912465 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -175.697 Base-Backbone interact. energy: 2.055 local terms energy: -201.232851 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -49.619 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -538.107621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107621 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.162 local terms energy: -159.572390 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -516.220611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.220611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.220611 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -147.919 Base-Backbone interact. energy: -1.370 local terms energy: -191.071368 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -320.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.680207 (E_RNA) where: Base-Base interactions energy: -171.716 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.787 local terms energy: -148.177646 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -283.928058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.928058 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -82.134 Base-Backbone interact. energy: -1.128 local terms energy: -146.439651 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -742.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.156896 (E_RNA) where: Base-Base interactions energy: -504.707 where: short stacking energy: -208.852 Base-Backbone interact. energy: -2.267 local terms energy: -235.182207 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -724.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.937020 (E_RNA) where: Base-Base interactions energy: -493.581 where: short stacking energy: -205.960 Base-Backbone interact. energy: 0.158 local terms energy: -231.514477 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -695.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.416245 (E_RNA) where: Base-Base interactions energy: -476.570 where: short stacking energy: -211.802 Base-Backbone interact. energy: -1.249 local terms energy: -217.597804 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -688.527791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.527791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.527791 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -205.219 Base-Backbone interact. energy: -0.227 local terms energy: -212.486432 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -593.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987475 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -167.194 Base-Backbone interact. energy: 0.120 local terms energy: -190.101234 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -602.549020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549020 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.703 local terms energy: -188.798739 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -545.196015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196015 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.996 local terms energy: -186.889306 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -505.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441481 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.565 local terms energy: -175.765302 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -29.745 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -324.161815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.161815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.161815 (E_RNA) where: Base-Base interactions energy: -179.562 where: short stacking energy: -101.865 Base-Backbone interact. energy: 3.935 local terms energy: -148.535251 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -17.151 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -289.547330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.547330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.547330 (E_RNA) where: Base-Base interactions energy: -147.750 where: short stacking energy: -95.671 Base-Backbone interact. energy: -1.103 local terms energy: -140.693949 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -754.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.783597 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -222.907 Base-Backbone interact. energy: -1.543 local terms energy: -228.177439 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -721.566858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.566858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.566858 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -204.887 Base-Backbone interact. energy: -0.327 local terms energy: -229.401359 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -60.367 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -688.692101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.692101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.692101 (E_RNA) where: Base-Base interactions energy: -472.764 where: short stacking energy: -203.759 Base-Backbone interact. energy: -0.875 local terms energy: -215.053847 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -663.803511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.803511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.803511 (E_RNA) where: Base-Base interactions energy: -458.722 where: short stacking energy: -195.992 Base-Backbone interact. energy: -0.570 local terms energy: -204.511477 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -60.503 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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -578.014045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014045 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -163.261 Base-Backbone interact. energy: -1.222 local terms energy: -178.943233 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -576.415140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415140 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -168.402 Base-Backbone interact. energy: -1.313 local terms energy: -181.257692 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -519.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865014 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.225 local terms energy: -184.517221 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -37.796 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: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -504.182402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.182402 (E_RNA) where: Base-Base interactions energy: -341.766 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.060 local terms energy: -162.356331 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -276.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.013076 (E_RNA) where: Base-Base interactions energy: -143.198 where: short stacking energy: -77.498 Base-Backbone interact. energy: 1.348 local terms energy: -134.162904 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -256.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.281460 (E_RNA) where: Base-Base interactions energy: -147.947 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.470 local terms energy: -107.864212 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -757.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.773208 (E_RNA) where: Base-Base interactions energy: -523.931 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.059 local terms energy: -232.783091 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -706.467260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.467260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.467260 (E_RNA) where: Base-Base interactions energy: -488.606 where: short stacking energy: -208.772 Base-Backbone interact. energy: 0.968 local terms energy: -218.828544 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -690.542452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.542452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.542452 (E_RNA) where: Base-Base interactions energy: -470.887 where: short stacking energy: -200.448 Base-Backbone interact. energy: -1.952 local terms energy: -217.703156 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -57.426 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -678.698046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.698046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.698046 (E_RNA) where: Base-Base interactions energy: -468.266 where: short stacking energy: -195.414 Base-Backbone interact. energy: -0.733 local terms energy: -209.698775 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -606.849717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849717 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.079 local terms energy: -196.758957 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -610.055399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.055399 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.034 local terms energy: -190.395926 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -502.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351397 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -136.647 Base-Backbone interact. energy: -1.118 local terms energy: -174.029464 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -32.190 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -508.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524540 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -137.745 Base-Backbone interact. energy: 1.486 local terms energy: -174.447415 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -304.234491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.234491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.234491 (E_RNA) where: Base-Base interactions energy: -163.655 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.768 local terms energy: -139.811432 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -264.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.533225 (E_RNA) where: Base-Base interactions energy: -132.654 where: short stacking energy: -77.687 Base-Backbone interact. energy: -0.542 local terms energy: -131.336926 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -746.041863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.041863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.041863 (E_RNA) where: Base-Base interactions energy: -525.041 where: short stacking energy: -220.905 Base-Backbone interact. energy: -1.002 local terms energy: -219.999740 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -728.943021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.943021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.943021 (E_RNA) where: Base-Base interactions energy: -510.464 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.455 local terms energy: -218.024499 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -695.115915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.115915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.115915 (E_RNA) where: Base-Base interactions energy: -485.294 where: short stacking energy: -197.543 Base-Backbone interact. energy: -1.686 local terms energy: -208.135859 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -56.164 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: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -707.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282555 (E_RNA) where: Base-Base interactions energy: -492.478 where: short stacking energy: -202.189 Base-Backbone interact. energy: -0.913 local terms energy: -213.892122 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -624.857981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.857981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.857981 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -180.812 Base-Backbone interact. energy: -0.246 local terms energy: -194.701691 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -596.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322336 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -169.445 Base-Backbone interact. energy: 0.640 local terms energy: -182.011383 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -526.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035295 (E_RNA) where: Base-Base interactions energy: -338.568 where: short stacking energy: -151.284 Base-Backbone interact. energy: 2.615 local terms energy: -190.083053 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -514.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.260964 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -149.153 Base-Backbone interact. energy: -1.819 local terms energy: -173.081121 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -310.128633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.128633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.128633 (E_RNA) where: Base-Base interactions energy: -178.326 where: short stacking energy: -101.647 Base-Backbone interact. energy: 0.241 local terms energy: -132.043882 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -16.723 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -261.004183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.004183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.004183 (E_RNA) where: Base-Base interactions energy: -134.755 where: short stacking energy: -71.026 Base-Backbone interact. energy: 2.140 local terms energy: -128.389004 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -28.306 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: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -753.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.136069 (E_RNA) where: Base-Base interactions energy: -517.258 where: short stacking energy: -238.718 Base-Backbone interact. energy: -0.185 local terms energy: -235.692741 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -66.051 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -715.033386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.033386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.033386 (E_RNA) where: Base-Base interactions energy: -491.384 where: short stacking energy: -206.335 Base-Backbone interact. energy: -0.179 local terms energy: -223.469753 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -704.794941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.794941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.794941 (E_RNA) where: Base-Base interactions energy: -486.600 where: short stacking energy: -204.886 Base-Backbone interact. energy: -1.545 local terms energy: -216.649654 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -692.193664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.193664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.193664 (E_RNA) where: Base-Base interactions energy: -473.486 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.549 local terms energy: -218.158346 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -53.709 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -627.813709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.813709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.813709 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -182.806 Base-Backbone interact. energy: 0.053 local terms energy: -186.620295 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -615.762028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762028 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -186.694 Base-Backbone interact. energy: 2.478 local terms energy: -193.151832 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -525.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949056 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.459 local terms energy: -176.629577 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -497.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778783 (E_RNA) where: Base-Base interactions energy: -341.980 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.119 local terms energy: -155.680419 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -310.269339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269339 (E_RNA) where: Base-Base interactions energy: -164.701 where: short stacking energy: -86.379 Base-Backbone interact. energy: -3.774 local terms energy: -141.795009 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -12.491 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -256.581895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.581895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.581895 (E_RNA) where: Base-Base interactions energy: -125.997 where: short stacking energy: -76.096 Base-Backbone interact. energy: -1.878 local terms energy: -128.707270 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -23.727 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -736.789523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.789523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.789523 (E_RNA) where: Base-Base interactions energy: -515.443 where: short stacking energy: -225.673 Base-Backbone interact. energy: -1.175 local terms energy: -220.171799 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -739.604244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.604244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.604244 (E_RNA) where: Base-Base interactions energy: -501.856 where: short stacking energy: -223.769 Base-Backbone interact. energy: -0.028 local terms energy: -237.720559 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -704.578723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.578723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.578723 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -206.368 Base-Backbone interact. energy: -1.713 local terms energy: -211.733483 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -684.733433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.733433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.733433 (E_RNA) where: Base-Base interactions energy: -463.549 where: short stacking energy: -198.233 Base-Backbone interact. energy: -1.677 local terms energy: -219.506692 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -55.064 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -629.556672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.556672 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -164.270 Base-Backbone interact. energy: 1.203 local terms energy: -189.103998 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -628.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878200 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.059 local terms energy: -206.840055 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -519.256664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.256664 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.569 local terms energy: -177.669403 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -37.524 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -504.847928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847928 (E_RNA) where: Base-Base interactions energy: -337.241 where: short stacking energy: -141.746 Base-Backbone interact. energy: 0.286 local terms energy: -167.892589 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -37.131 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -317.468506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.468506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.468506 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -89.602 Base-Backbone interact. energy: -1.132 local terms energy: -144.392417 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -13.482 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -265.332082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.332082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.332082 (E_RNA) where: Base-Base interactions energy: -145.576 where: short stacking energy: -85.083 Base-Backbone interact. energy: 0.136 local terms energy: -119.891788 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -18.719 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -732.425317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.425317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.425317 (E_RNA) where: Base-Base interactions energy: -498.511 where: short stacking energy: -223.663 Base-Backbone interact. energy: -1.140 local terms energy: -232.774103 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -717.611277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.611277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.611277 (E_RNA) where: Base-Base interactions energy: -497.366 where: short stacking energy: -214.515 Base-Backbone interact. energy: -0.237 local terms energy: -220.008584 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -62.550 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -696.032207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.032207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.032207 (E_RNA) where: Base-Base interactions energy: -484.416 where: short stacking energy: -210.925 Base-Backbone interact. energy: -0.800 local terms energy: -210.816043 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -643.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.121232 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -185.006 Base-Backbone interact. energy: -2.286 local terms energy: -198.547940 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -47.128 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -667.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.271304 (E_RNA) where: Base-Base interactions energy: -469.603 where: short stacking energy: -207.282 Base-Backbone interact. energy: -0.748 local terms energy: -196.920530 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -622.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.270738 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -181.252 Base-Backbone interact. energy: 0.329 local terms energy: -202.462588 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -531.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466907 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -154.166 Base-Backbone interact. energy: -1.607 local terms energy: -179.878965 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -486.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.903052 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.019 local terms energy: -155.498231 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -332.553212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.553212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553212 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -105.956 Base-Backbone interact. energy: -1.707 local terms energy: -131.197011 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.536 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -257.602503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.602503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.602503 (E_RNA) where: Base-Base interactions energy: -123.380 where: short stacking energy: -58.499 Base-Backbone interact. energy: -1.237 local terms energy: -132.985451 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.591 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) out arg RESULTS//1/d5-008c6b94_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -734.691219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.691219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.691219 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.003 local terms energy: -229.487225 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -732.188731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.188731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.188731 (E_RNA) where: Base-Base interactions energy: -512.488 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.256 local terms energy: -219.444422 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -671.928298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928298 (E_RNA) where: Base-Base interactions energy: -466.123 where: short stacking energy: -191.675 Base-Backbone interact. energy: -0.368 local terms energy: -205.437734 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -628.557573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.557573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.557573 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.774 local terms energy: -181.747678 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -38.822 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -676.581087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.581087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.581087 (E_RNA) where: Base-Base interactions energy: -473.077 where: short stacking energy: -195.286 Base-Backbone interact. energy: -0.429 local terms energy: -203.075916 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -621.527550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.527550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.527550 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -183.301 Base-Backbone interact. energy: 0.139 local terms energy: -202.841882 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -527.413004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413004 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.018 local terms energy: -172.771590 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -514.710841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.710841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710841 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -140.442 Base-Backbone interact. energy: 0.603 local terms energy: -171.377901 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -336.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.185851 (E_RNA) where: Base-Base interactions energy: -192.513 where: short stacking energy: -111.821 Base-Backbone interact. energy: -2.005 local terms energy: -141.667827 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -301.068681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.068681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.068681 (E_RNA) where: Base-Base interactions energy: -173.776 where: short stacking energy: -88.820 Base-Backbone interact. energy: 0.342 local terms energy: -127.635483 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)